[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone

C25H22N2O4S2 — CID 2141314

IUPAC[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccccc3)c2N)cc1
InChIInChI=1S/C25H22N2O4S2/c1-16-8-6-7-11-20(16)27-25-24(33(29,30)19-14-12-18(31-2)13-15-19)21(26)23(32-25)22(28)17-9-4-3-5-10-17/h3-15,27H,26H2,1-2H3
InChIKeySVELHAVLCMVZPE-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.45
Rot. Bonds7

About [3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone

[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone (PubChem CID 2141314) has the molecular formula C25H22N2O4S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is [3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone
PubChem CID2141314
Molecular FormulaC25H22N2O4S2
Molecular Weight478.60 g/mol
Exact Mass478.10
IUPAC Name[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone
SMILESCOc1ccc(S(=O)(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccccc3)c2N)cc1
InChIInChI=1S/C25H22N2O4S2/c1-16-8-6-7-11-20(16)27-25-24(33(29,30)19-14-12-18(31-2)13-15-19)21(26)23(32-25)22(28)17-9-4-3-5-10-17/h3-15,27H,26H2,1-2H3
InChIKeySVELHAVLCMVZPE-UHFFFAOYSA-N
XLogP5.45
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone?
The IUPAC name of [3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone (CID 2141314) is [3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone?
The canonical SMILES for [3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone is COc1ccc(S(=O)(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccccc3)c2N)cc1.
What is the InChIKey of [3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone?
The InChIKey is SVELHAVLCMVZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S2/c1-16-8-6-7-11-20(16)27-25-24(33(29,30)19-14-12-18(31-2)13-15-19)21(26)23(32-25)22(28)17-9-4-3-5-10-17/h3-15,27H,26H2,1-2H3.
What are the key properties of [3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone?
[3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone has a molecular weight of 478.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(4-methoxyphenyl)sulfonyl-5-(2-methylanilino)thiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 2141314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).