4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C32H34N2O8S2 — CID 18897967

IUPAC4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C32H34N2O8S2/c1-16(26(35)34-28-25(31(41)42-5)22-12-10-18(32(2,3)4)14-24(22)44-28)43-20-8-6-7-19(15-20)33-27(36)21-11-9-17(29(37)38)13-23(21)30(39)40/h6-9,11,13,15-16,18H,10,12,14H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)(H,39,40)
InChIKeyFLUQBSHYJLWYFG-UHFFFAOYSA-N
MW638.76 g/mol
LogP6.45
Rot. Bonds9

About 4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18897967) has the molecular formula C32H34N2O8S2 and a molecular weight of 638.76 g/mol. Its IUPAC name is 4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID18897967
Molecular FormulaC32H34N2O8S2
Molecular Weight638.76 g/mol
Exact Mass638.18
IUPAC Name4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C32H34N2O8S2/c1-16(26(35)34-28-25(31(41)42-5)22-12-10-18(32(2,3)4)14-24(22)44-28)43-20-8-6-7-19(15-20)33-27(36)21-11-9-17(29(37)38)13-23(21)30(39)40/h6-9,11,13,15-16,18H,10,12,14H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)(H,39,40)
InChIKeyFLUQBSHYJLWYFG-UHFFFAOYSA-N
XLogP6.45
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909247
2-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897569
methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18894537
ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18912020
2-[[3-[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897575
methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910037
methyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909905
methyl 6-tert-butyl-2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910534
6-[[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897836
methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911619
4-[[3-[1-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18898030
methyl 6-tert-butyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910666

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18897967) is 4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of 4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is FLUQBSHYJLWYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O8S2/c1-16(26(35)34-28-25(31(41)42-5)22-12-10-18(32(2,3)4)14-24(22)44-28)43-20-8-6-7-19(15-20)33-27(36)21-11-9-17(29(37)38)13-23(21)30(39)40/h6-9,11,13,15-16,18H,10,12,14H2,1-5H3,(H,33,36)(H,34,35)(H,37,38)(H,39,40).
What are the key properties of 4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 638.76 g/mol, XLogP of 6.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18897967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).