6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide

C22H15ClN4O2S2 — CID 86655537

IUPAC6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide
SMILESO=C(NNC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccc(Cl)cc12)c1cccs1
InChIInChI=1S/C22H15ClN4O2S2/c23-14-8-9-17-15(11-14)16(12-18(24-17)13-5-2-1-3-6-13)20(28)25-22(30)27-26-21(29)19-7-4-10-31-19/h1-12H,(H,26,29)(H2,25,27,28,30)
InChIKeyCAGYXXXPBJHJBR-UHFFFAOYSA-N
MW466.98 g/mol
LogP4.57
Rot. Bonds3

About 6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide

6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide (PubChem CID 86655537) has the molecular formula C22H15ClN4O2S2 and a molecular weight of 466.98 g/mol. Its IUPAC name is 6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide
PubChem CID86655537
Molecular FormulaC22H15ClN4O2S2
Molecular Weight466.98 g/mol
Exact Mass466.03
IUPAC Name6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide
SMILESO=C(NNC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccc(Cl)cc12)c1cccs1
InChIInChI=1S/C22H15ClN4O2S2/c23-14-8-9-17-15(11-14)16(12-18(24-17)13-5-2-1-3-6-13)20(28)25-22(30)27-26-21(29)19-7-4-10-31-19/h1-12H,(H,26,29)(H2,25,27,28,30)
InChIKeyCAGYXXXPBJHJBR-UHFFFAOYSA-N
XLogP4.57
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.98
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N'-(thiophene-2-carbonyl)quinoline-4-carbohydrazide
CID 7600821
2-fluoro-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3324993
1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 3005269
6-chloro-N-[(4-chlorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 4632644
N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide
CID 87308908
6-chloro-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 625807
1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
CID 7940652
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 848929
6-chloro-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3789667
2-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 4304622
3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3324996

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide (CID 86655537) is 6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide is O=C(NNC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccc(Cl)cc12)c1cccs1.
What is the InChIKey of 6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide?
The InChIKey is CAGYXXXPBJHJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2S2/c23-14-8-9-17-15(11-14)16(12-18(24-17)13-5-2-1-3-6-13)20(28)25-22(30)27-26-21(29)19-7-4-10-31-19/h1-12H,(H,26,29)(H2,25,27,28,30).
What are the key properties of 6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide?
6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide has a molecular weight of 466.98 g/mol, XLogP of 4.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-phenyl-N-[(thiophene-2-carbonylamino)carbamothioyl]quinoline-4-carboxamide is sourced from PubChem (CID 86655537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).