5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide

C20H23ClN4O3S2 — CID 27315789

IUPAC5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide
SMILESCCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)n1
InChIInChI=1S/C20H23ClN4O3S2/c1-2-29-20-23-10-13(21)16(24-20)18(27)25-19-15(12-6-3-7-14(12)30-19)17(26)22-9-11-5-4-8-28-11/h10-11H,2-9H2,1H3,(H,22,26)(H,25,27)/t11-/m1/s1
InChIKeyMLOMXZZHCFBAJI-LLVKDONJSA-N
MW467.02 g/mol
LogP3.95
Rot. Bonds7

About 5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide

5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide (PubChem CID 27315789) has the molecular formula C20H23ClN4O3S2 and a molecular weight of 467.02 g/mol. Its IUPAC name is 5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide
PubChem CID27315789
Molecular FormulaC20H23ClN4O3S2
Molecular Weight467.02 g/mol
Exact Mass466.09
IUPAC Name5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide
SMILESCCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)n1
InChIInChI=1S/C20H23ClN4O3S2/c1-2-29-20-23-10-13(21)16(24-20)18(27)25-19-15(12-6-3-7-14(12)30-19)17(26)22-9-11-5-4-8-28-11/h10-11H,2-9H2,1H3,(H,22,26)(H,25,27)/t11-/m1/s1
InChIKeyMLOMXZZHCFBAJI-LLVKDONJSA-N
XLogP3.95
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

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
2-[(2,4-dichlorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1305398
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 42888792
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542
2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18848619
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
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
2-[(3,4-dimethoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6559363
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 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) is 5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide is CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)n1.
What is the InChIKey of 5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide?
The InChIKey is MLOMXZZHCFBAJI-LLVKDONJSA-N. The full InChI is InChI=1S/C20H23ClN4O3S2/c1-2-29-20-23-10-13(21)16(24-20)18(27)25-19-15(12-6-3-7-14(12)30-19)17(26)22-9-11-5-4-8-28-11/h10-11H,2-9H2,1H3,(H,22,26)(H,25,27)/t11-/m1/s1.
What are the key properties of 5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide?
5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide has a molecular weight of 467.02 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 27315789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).