5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide

C20H23ClN4O4S2 — CID 11752034

IUPAC5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)/N=C(/c1ccc(C(=O)NCCNC(=O)c2ccc(Cl)s2)cc1)N1CCCC1
InChIInChI=1S/C20H23ClN4O4S2/c1-31(28,29)24-18(25-12-2-3-13-25)14-4-6-15(7-5-14)19(26)22-10-11-23-20(27)16-8-9-17(21)30-16/h4-9H,2-3,10-13H2,1H3,(H,22,26)(H,23,27)/b24-18-
InChIKeyBRVUUSYNJZCHJG-MOHJPFBDSA-N
MW483.02 g/mol
LogP2.36
Rot. Bonds7

About 5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide

5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 11752034) has the molecular formula C20H23ClN4O4S2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide
PubChem CID11752034
Molecular FormulaC20H23ClN4O4S2
Molecular Weight483.02 g/mol
Exact Mass482.08
IUPAC Name5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)/N=C(/c1ccc(C(=O)NCCNC(=O)c2ccc(Cl)s2)cc1)N1CCCC1
InChIInChI=1S/C20H23ClN4O4S2/c1-31(28,29)24-18(25-12-2-3-13-25)14-4-6-15(7-5-14)19(26)22-10-11-23-20(27)16-8-9-17(21)30-16/h4-9H,2-3,10-13H2,1H3,(H,22,26)(H,23,27)/b24-18-
InChIKeyBRVUUSYNJZCHJG-MOHJPFBDSA-N
XLogP2.36
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91037315
5-chloro-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 25237516
5-chloro-N-[2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]sulfonylethyl]thiophene-2-carboxamide
CID 55862249
[(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-ethylbutyl] piperidine-1-carboxylate
CID 137372945
5-chloro-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide;hydrochloride
CID 119621242
tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate
CID 77233525
5-chloro-N-(3-pyrrol-1-ylpropyl)thiophene-2-carboxamide
CID 90500681
S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
CID 71505720
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(5-chlorothiophene-2-carbonyl)amino]piperidine-4-carboxamide
CID 3312919
5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 69216244
5-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]thiophene-2-carboxamide
CID 25161511
5-chloro-N-prop-2-ynylthiophene-2-carboxamide;propane
CID 143722959

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide (CID 11752034) is 5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide is CS(=O)(=O)/N=C(/c1ccc(C(=O)NCCNC(=O)c2ccc(Cl)s2)cc1)N1CCCC1.
What is the InChIKey of 5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is BRVUUSYNJZCHJG-MOHJPFBDSA-N. The full InChI is InChI=1S/C20H23ClN4O4S2/c1-31(28,29)24-18(25-12-2-3-13-25)14-4-6-15(7-5-14)19(26)22-10-11-23-20(27)16-8-9-17(21)30-16/h4-9H,2-3,10-13H2,1H3,(H,22,26)(H,23,27)/b24-18-.
What are the key properties of 5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide?
5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 483.02 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 11752034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).