2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide

C20H21N5O4S2 — CID 45005342

IUPAC2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)c(C(N)=O)c1C
InChIInChI=1S/C20H21N5O4S2/c1-13-14(2)30-20(17(13)18(23)26)24-19(27)15-5-7-16(8-6-15)31(28,29)25(11-3-9-21)12-4-10-22/h5-8H,3-4,11-12H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyOMFUXPFLAVWXAU-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.53
Rot. Bonds9

About 2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide

2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 45005342) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID45005342
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Name2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)c(C(N)=O)c1C
InChIInChI=1S/C20H21N5O4S2/c1-13-14(2)30-20(17(13)18(23)26)24-19(27)15-5-7-16(8-6-15)31(28,29)25(11-3-9-21)12-4-10-22/h5-8H,3-4,11-12H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyOMFUXPFLAVWXAU-UHFFFAOYSA-N
XLogP2.53
TPSA157.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 44918674
2-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 56501828
2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1355176
4-[bis(2-cyanoethyl)sulfamoyl]-N-[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 43951412
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
CID 4144857
4,5-dimethyl-2-[(4-propan-2-yloxybenzoyl)amino]thiophene-3-carboxamide
CID 4951886
ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 23820887
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 4085392
6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951672
6-benzyl-2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951645
4-[bis(2-cyanoethyl)sulfamoyl]-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16821780

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide (CID 45005342) is 2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide is Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)c(C(N)=O)c1C.
What is the InChIKey of 2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is OMFUXPFLAVWXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-13-14(2)30-20(17(13)18(23)26)24-19(27)15-5-7-16(8-6-15)31(28,29)25(11-3-9-21)12-4-10-22/h5-8H,3-4,11-12H2,1-2H3,(H2,23,26)(H,24,27).
What are the key properties of 2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide?
2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 45005342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).