2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid

C27H26N2O10S3 — CID 174327085

IUPAC2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccsc3c2)cc1
InChIInChI=1S/C27H26N2O10S3/c1-38-19-3-7-21(8-4-19)41(34,35)28(16-26(30)31)15-18-13-24(23-11-12-40-25(23)14-18)29(17-27(32)33)42(36,37)22-9-5-20(39-2)6-10-22/h3-14H,15-17H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyUJVANZATOKMQTH-UHFFFAOYSA-N
MW634.71 g/mol
LogP3.47
Rot. Bonds13

About 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid

2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid (PubChem CID 174327085) has the molecular formula C27H26N2O10S3 and a molecular weight of 634.71 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid
PubChem CID174327085
Molecular FormulaC27H26N2O10S3
Molecular Weight634.71 g/mol
Exact Mass634.07
IUPAC Name2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccsc3c2)cc1
InChIInChI=1S/C27H26N2O10S3/c1-38-19-3-7-21(8-4-19)41(34,35)28(16-26(30)31)15-18-13-24(23-11-12-40-25(23)14-18)29(17-27(32)33)42(36,37)22-9-5-20(39-2)6-10-22/h3-14H,15-17H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyUJVANZATOKMQTH-UHFFFAOYSA-N
XLogP3.47
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.71
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid with MolForge

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Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid
CID 174326823
ethyl 2-[(3-methoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
CID 10691967
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
2-[benzyl-[(5-methoxy-3-pyridinyl)sulfonyl]amino]acetic acid
CID 146131927
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
N-(4-methoxyphenyl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126070178
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6375088
2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 164732482

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid (CID 174327085) is 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccsc3c2)cc1.
What is the InChIKey of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid?
The InChIKey is UJVANZATOKMQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O10S3/c1-38-19-3-7-21(8-4-19)41(34,35)28(16-26(30)31)15-18-13-24(23-11-12-40-25(23)14-18)29(17-27(32)33)42(36,37)22-9-5-20(39-2)6-10-22/h3-14H,15-17H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid?
2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid has a molecular weight of 634.71 g/mol, XLogP of 3.47, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 174327085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).