propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H21ClN4O5S — CID 1220673

IUPACpropan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
InChIInChI=1S/C18H21ClN4O5S/c1-9(2)28-18(25)14-11-6-4-5-7-12(11)29-17(14)20-13(24)8-22-10(3)15(19)16(21-22)23(26)27/h9H,4-8H2,1-3H3,(H,20,24)
InChIKeyPHPUSJIENKCUOO-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.90
Rot. Bonds6

About propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1220673) has the molecular formula C18H21ClN4O5S and a molecular weight of 440.91 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1220673
Molecular FormulaC18H21ClN4O5S
Molecular Weight440.91 g/mol
Exact Mass440.09
IUPAC Namepropan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
InChIInChI=1S/C18H21ClN4O5S/c1-9(2)28-18(25)14-11-6-4-5-7-12(11)29-17(14)20-13(24)8-22-10(3)15(19)16(21-22)23(26)27/h9H,4-8H2,1-3H3,(H,20,24)
InChIKeyPHPUSJIENKCUOO-UHFFFAOYSA-N
XLogP3.90
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1220673) is propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2.
What is the InChIKey of propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PHPUSJIENKCUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O5S/c1-9(2)28-18(25)14-11-6-4-5-7-12(11)29-17(14)20-13(24)8-22-10(3)15(19)16(21-22)23(26)27/h9H,4-8H2,1-3H3,(H,20,24).
What are the key properties of propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 440.91 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1220673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).