2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide

C20H23N3O4S2 — CID 2533457

IUPAC2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H23N3O4S2/c21-19(25)17-11-14-28-20(17)22-18(24)10-7-15-5-8-16(9-6-15)29(26,27)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13H2,(H2,21,25)(H,22,24)/b10-7+
InChIKeySPUBNGOWYHQMOW-JXMROGBWSA-N
MW433.56 g/mol
LogP3.06
Rot. Bonds6

About 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide

2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide (PubChem CID 2533457) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide
PubChem CID2533457
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H23N3O4S2/c21-19(25)17-11-14-28-20(17)22-18(24)10-7-15-5-8-16(9-6-15)29(26,27)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13H2,(H2,21,25)(H,22,24)/b10-7+
InChIKeySPUBNGOWYHQMOW-JXMROGBWSA-N
XLogP3.06
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 32623946
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 30269722
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-3-carboxamide
CID 5044047
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783033
2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxamide
CID 154770259
ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602606
2-[[(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 41210634
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521918

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide (CID 2533457) is 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide is NC(=O)c1ccsc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide?
The InChIKey is SPUBNGOWYHQMOW-JXMROGBWSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c21-19(25)17-11-14-28-20(17)22-18(24)10-7-15-5-8-16(9-6-15)29(26,27)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13H2,(H2,21,25)(H,22,24)/b10-7+.
What are the key properties of 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide?
2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 2533457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).