2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid

C20H22N2O4S2 — CID 19649127

IUPAC2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(CC(=O)O)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C20H22N2O4S2/c1-11-3-8-14-15(9-11)28-18(17(14)19(25)26-2)22-20(27)21-13-6-4-12(5-7-13)10-16(23)24/h4-7,11H,3,8-10H2,1-2H3,(H,23,24)(H2,21,22,27)
InChIKeyDFBBXRYSYRVNGY-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.10
Rot. Bonds5

About 2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid

2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid (PubChem CID 19649127) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid
PubChem CID19649127
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(CC(=O)O)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C20H22N2O4S2/c1-11-3-8-14-15(9-11)28-18(17(14)19(25)26-2)22-20(27)21-13-6-4-12(5-7-13)10-16(23)24/h4-7,11H,3,8-10H2,1-2H3,(H,23,24)(H2,21,22,27)
InChIKeyDFBBXRYSYRVNGY-UHFFFAOYSA-N
XLogP4.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid with MolForge

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Related Compounds

4-[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid
CID 19649063
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687669
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19678032
methyl 2-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676775
methyl 2-(cyclopropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259126
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845
methyl 2-(benzhydrylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651979
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19648855
methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19675356
methyl (6S)-6-methyl-2-(pyridin-3-ylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40576498

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid (CID 19649127) is 2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid is COC(=O)c1c(NC(=S)Nc2ccc(CC(=O)O)cc2)sc2c1CCC(C)C2.
What is the InChIKey of 2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid?
The InChIKey is DFBBXRYSYRVNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-11-3-8-14-15(9-11)28-18(17(14)19(25)26-2)22-20(27)21-13-6-4-12(5-7-13)10-16(23)24/h4-7,11H,3,8-10H2,1-2H3,(H,23,24)(H2,21,22,27).
What are the key properties of 2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid?
2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid has a molecular weight of 418.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid is sourced from PubChem (CID 19649127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).