N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide

C17H17N3O5S2 — CID 9142029

IUPACN-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H17N3O5S2/c21-15(19-20-16(22)12-7-9-27(24,25)10-12)11-3-5-13(6-4-11)18-17(23)14-2-1-8-26-14/h1-6,8,12H,7,9-10H2,(H,18,23)(H,19,21)(H,20,22)/t12-/m1/s1
InChIKeyRFADQEYZSVNVEK-GFCCVEGCSA-N
MW407.47 g/mol
LogP1.20
Rot. Bonds4

About N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 9142029) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID9142029
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC NameN-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H17N3O5S2/c21-15(19-20-16(22)12-7-9-27(24,25)10-12)11-3-5-13(6-4-11)18-17(23)14-2-1-8-26-14/h1-6,8,12H,7,9-10H2,(H,18,23)(H,19,21)(H,20,22)/t12-/m1/s1
InChIKeyRFADQEYZSVNVEK-GFCCVEGCSA-N
XLogP1.20
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-carboxamide
CID 1117998
N-[4-[[4-(cyclopropanecarbonylamino)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 24682821
(3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9142044
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]acetamide
CID 809220
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
N-[4-(piperidin-1-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9272074
N-[4-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 9205772
N-[4-[(pyridine-3-carbonylamino)carbamoyl]phenyl]thiophene-2-carboxamide
CID 9324552
N-[4-[N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 5099209
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
5-[[4-(thiophene-2-carbonylamino)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 17296915
2-[[4-(thiophene-2-carbonylamino)benzoyl]amino]acetic acid
CID 2731835

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide (CID 9142029) is N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide is O=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is RFADQEYZSVNVEK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c21-15(19-20-16(22)12-7-9-27(24,25)10-12)11-3-5-13(6-4-11)18-17(23)14-2-1-8-26-14/h1-6,8,12H,7,9-10H2,(H,18,23)(H,19,21)(H,20,22)/t12-/m1/s1.
What are the key properties of N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 9142029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).