3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine

C71H66Br2N10O13S4 — CID 159016577

IUPAC3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine
SMILESBrc1csc2ccccc12.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4c([N+](=O)[O-])sc5ccccc45)cnc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.Nc1c([N+](=O)[O-])sc2ccccc12.O=[N+]([O-])c1sc2ccccc2c1Br
InChIInChI=1S/C28H28N4O5S.C19H23N3O4.C8H4BrNO2S.C8H5BrS.C8H6N2O2S/c1-28(2,3)37-27(34)31-12-10-30(11-13-31)20-9-8-18-14-19(17-29-23(18)15-20)24(33)16-22-21-6-4-5-7-25(21)38-26(22)32(35)36;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15;9-7-5-3-1-2-4-6(5)13-8(7)10(11)12;9-7-5-10-8-4-2-1-3-6(7)8;9-7-5-3-1-2-4-6(5)13-8(7)10(11)12/h4-9,14-15,17H,10-13,16H2,1-3H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);1-4H;1-5H;1-4H,9H2
InChIKeyJTDZLNWJIKJRJZ-UHFFFAOYSA-N
MW1555.44 g/mol
LogP18.46
Rot. Bonds9

About 3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine

3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine (PubChem CID 159016577) has the molecular formula C71H66Br2N10O13S4 and a molecular weight of 1555.44 g/mol. Its IUPAC name is 3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine
PubChem CID159016577
Molecular FormulaC71H66Br2N10O13S4
Molecular Weight1555.44 g/mol
Exact Mass1552.21
IUPAC Name3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine
SMILESBrc1csc2ccccc12.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4c([N+](=O)[O-])sc5ccccc45)cnc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.Nc1c([N+](=O)[O-])sc2ccccc12.O=[N+]([O-])c1sc2ccccc2c1Br
InChIInChI=1S/C28H28N4O5S.C19H23N3O4.C8H4BrNO2S.C8H5BrS.C8H6N2O2S/c1-28(2,3)37-27(34)31-12-10-30(11-13-31)20-9-8-18-14-19(17-29-23(18)15-20)24(33)16-22-21-6-4-5-7-25(21)38-26(22)32(35)36;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15;9-7-5-3-1-2-4-6(5)13-8(7)10(11)12;9-7-5-10-8-4-2-1-3-6(7)8;9-7-5-3-1-2-4-6(5)13-8(7)10(11)12/h4-9,14-15,17H,10-13,16H2,1-3H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);1-4H;1-5H;1-4H,9H2
InChIKeyJTDZLNWJIKJRJZ-UHFFFAOYSA-N
XLogP18.46
TPSA301.15 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.44
LogP ≤ 518.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine?
The IUPAC name of 3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine (CID 159016577) is 3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for 3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine?
The canonical SMILES for 3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine is Brc1csc2ccccc12.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4c([N+](=O)[O-])sc5ccccc45)cnc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.Nc1c([N+](=O)[O-])sc2ccccc12.O=[N+]([O-])c1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine?
The InChIKey is JTDZLNWJIKJRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S.C19H23N3O4.C8H4BrNO2S.C8H5BrS.C8H6N2O2S/c1-28(2,3)37-27(34)31-12-10-30(11-13-31)20-9-8-18-14-19(17-29-23(18)15-20)24(33)16-22-21-6-4-5-7-25(21)38-26(22)32(35)36;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15;9-7-5-3-1-2-4-6(5)13-8(7)10(11)12;9-7-5-10-8-4-2-1-3-6(7)8;9-7-5-3-1-2-4-6(5)13-8(7)10(11)12/h4-9,14-15,17H,10-13,16H2,1-3H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);1-4H;1-5H;1-4H,9H2.
What are the key properties of 3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine?
3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine has a molecular weight of 1555.44 g/mol, XLogP of 18.46, 9 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-benzothiophene;3-bromo-2-nitro-1-benzothiophene;tert-butyl 4-[3-[2-(2-nitro-1-benzothiophen-3-yl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;2-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 159016577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).