1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide

C24H23ClN4O4S — CID 42278590

IUPAC1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc2c1CCC2
InChIInChI=1S/C24H23ClN4O4S/c25-14-6-8-15(9-7-14)29-11-10-18(30)21(28-29)23(32)27-24-20(17-4-1-5-19(17)34-24)22(31)26-13-16-3-2-12-33-16/h6-11,16H,1-5,12-13H2,(H,26,31)(H,27,32)/t16-/m0/s1
InChIKeyLOVOHWZHBZJSHC-INIZCTEOSA-N
MW498.99 g/mol
LogP3.60
Rot. Bonds6

About 1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide

1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide (PubChem CID 42278590) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide
PubChem CID42278590
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc2c1CCC2
InChIInChI=1S/C24H23ClN4O4S/c25-14-6-8-15(9-7-14)29-11-10-18(30)21(28-29)23(32)27-24-20(17-4-1-5-19(17)34-24)22(31)26-13-16-3-2-12-33-16/h6-11,16H,1-5,12-13H2,(H,26,31)(H,27,32)/t16-/m0/s1
InChIKeyLOVOHWZHBZJSHC-INIZCTEOSA-N
XLogP3.60
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-ethylphenyl)-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide
CID 42279611
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
5-(4-chlorophenyl)-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
CID 42279395
2-[(2,4-dichlorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1305398
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
2-[(4-fluorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40566589
5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide
CID 27315789
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 42888792
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide
CID 19119421

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide (CID 42278590) is 1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide is O=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc2c1CCC2.
What is the InChIKey of 1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide?
The InChIKey is LOVOHWZHBZJSHC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c25-14-6-8-15(9-7-14)29-11-10-18(30)21(28-29)23(32)27-24-20(17-4-1-5-19(17)34-24)22(31)26-13-16-3-2-12-33-16/h6-11,16H,1-5,12-13H2,(H,26,31)(H,27,32)/t16-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide?
1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide has a molecular weight of 498.99 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 42278590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).