2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid

C30H25ClN2O10S3 — CID 174326823

IUPAC2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)c3sc(CN(CC(=O)O)S(=O)(=O)c4ccc(-c5ccco5)cc4)cc23)cc1
InChIInChI=1S/C30H25ClN2O10S3/c1-42-20-6-10-23(11-7-20)46(40,41)33(18-29(36)37)26-13-12-25(31)30-24(26)15-21(44-30)16-32(17-28(34)35)45(38,39)22-8-4-19(5-9-22)27-3-2-14-43-27/h2-15H,16-18H2,1H3,(H,34,35)(H,36,37)
InChIKeyAFASTBFSVIWFBB-UHFFFAOYSA-N
MW705.19 g/mol
LogP5.38
Rot. Bonds13

About 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid

2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid (PubChem CID 174326823) has the molecular formula C30H25ClN2O10S3 and a molecular weight of 705.19 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid
PubChem CID174326823
Molecular FormulaC30H25ClN2O10S3
Molecular Weight705.19 g/mol
Exact Mass704.04
IUPAC Name2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)c3sc(CN(CC(=O)O)S(=O)(=O)c4ccc(-c5ccco5)cc4)cc23)cc1
InChIInChI=1S/C30H25ClN2O10S3/c1-42-20-6-10-23(11-7-20)46(40,41)33(18-29(36)37)26-13-12-25(31)30-24(26)15-21(44-30)16-32(17-28(34)35)45(38,39)22-8-4-19(5-9-22)27-3-2-14-43-27/h2-15H,16-18H2,1H3,(H,34,35)(H,36,37)
InChIKeyAFASTBFSVIWFBB-UHFFFAOYSA-N
XLogP5.38
TPSA171.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.19
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid
CID 171538417
2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophen-6-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174327085
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 164732482
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)acetic acid
CID 28590028
N-(3-chlorophenyl)-2-[furan-2-ylmethyl-(4-methoxyphenyl)sulfonylamino]acetamide
CID 2459887
2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-2-yl)ethenyl]anilino]acetic acid
CID 139895022
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126011388
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetic acid
CID 716043

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid (CID 174326823) is 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)c3sc(CN(CC(=O)O)S(=O)(=O)c4ccc(-c5ccco5)cc4)cc23)cc1.
What is the InChIKey of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid?
The InChIKey is AFASTBFSVIWFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O10S3/c1-42-20-6-10-23(11-7-20)46(40,41)33(18-29(36)37)26-13-12-25(31)30-24(26)15-21(44-30)16-32(17-28(34)35)45(38,39)22-8-4-19(5-9-22)27-3-2-14-43-27/h2-15H,16-18H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid?
2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid has a molecular weight of 705.19 g/mol, XLogP of 5.38, 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]-7-chloro-1-benzothiophen-2-yl]methyl-[4-(furan-2-yl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 174326823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).