2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid

C18H18ClNO3S — CID 166369072

IUPAC2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid
SMILESCc1cc(C(NC(=O)c2scc3c2CCCC3)C(=O)O)ccc1Cl
InChIInChI=1S/C18H18ClNO3S/c1-10-8-11(6-7-14(10)19)15(18(22)23)20-17(21)16-13-5-3-2-4-12(13)9-24-16/h6-9,15H,2-5H2,1H3,(H,20,21)(H,22,23)
InChIKeyINHVEFBPGKAJQF-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.14
Rot. Bonds4

About 2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid

2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid (PubChem CID 166369072) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid
PubChem CID166369072
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid
SMILESCc1cc(C(NC(=O)c2scc3c2CCCC3)C(=O)O)ccc1Cl
InChIInChI=1S/C18H18ClNO3S/c1-10-8-11(6-7-14(10)19)15(18(22)23)20-17(21)16-13-5-3-2-4-12(13)9-24-16/h6-9,15H,2-5H2,1H3,(H,20,21)(H,22,23)
InChIKeyINHVEFBPGKAJQF-UHFFFAOYSA-N
XLogP4.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chloro-3-methylbenzoyl)amino]-2-phenylacetic acid
CID 103804548
N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 91760613
2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid
CID 136552048
(2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid
CID 126439697
2-(2,3-dihydro-1H-indene-4-carbonylamino)-2-(3-methoxyphenyl)acetic acid
CID 136552069
2-(4-fluorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid
CID 53216107
N-(2-methyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 134699883
2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid
CID 136541725
N-[2-(6-methyl-2-pyridinyl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 90653137
N-naphthalen-1-yl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 597033
N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 4257482
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid (CID 166369072) is 2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid is Cc1cc(C(NC(=O)c2scc3c2CCCC3)C(=O)O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid?
The InChIKey is INHVEFBPGKAJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-10-8-11(6-7-14(10)19)15(18(22)23)20-17(21)16-13-5-3-2-4-12(13)9-24-16/h6-9,15H,2-5H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid?
2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid has a molecular weight of 363.87 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonylamino)acetic acid is sourced from PubChem (CID 166369072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).