5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide

C26H27ClN4O3S2 — CID 19119421

IUPAC5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCC2CCCO2)CCC3)n1
InChIInChI=1S/C26H27ClN4O3S2/c1-15-6-2-3-7-16(15)14-35-26-29-13-19(27)22(30-26)24(33)31-25-21(18-9-4-10-20(18)36-25)23(32)28-12-17-8-5-11-34-17/h2-3,6-7,13,17H,4-5,8-12,14H2,1H3,(H,28,32)(H,31,33)
InChIKeyLZLLGPNXFWXNRS-UHFFFAOYSA-N
MW543.11 g/mol
LogP5.44
Rot. Bonds8

About 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide

5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide (PubChem CID 19119421) has the molecular formula C26H27ClN4O3S2 and a molecular weight of 543.11 g/mol. Its IUPAC name is 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide
PubChem CID19119421
Molecular FormulaC26H27ClN4O3S2
Molecular Weight543.11 g/mol
Exact Mass542.12
IUPAC Name5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCC2CCCO2)CCC3)n1
InChIInChI=1S/C26H27ClN4O3S2/c1-15-6-2-3-7-16(15)14-35-26-29-13-19(27)22(30-26)24(33)31-25-21(18-9-4-10-20(18)36-25)23(32)28-12-17-8-5-11-34-17/h2-3,6-7,13,17H,4-5,8-12,14H2,1H3,(H,28,32)(H,31,33)
InChIKeyLZLLGPNXFWXNRS-UHFFFAOYSA-N
XLogP5.44
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.11
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
2-[(2,4-dichlorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1305398
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1281493
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
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 42888792
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
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
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
CID 19119482
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 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) is 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide is Cc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCC2CCCO2)CCC3)n1.
What is the InChIKey of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide?
The InChIKey is LZLLGPNXFWXNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S2/c1-15-6-2-3-7-16(15)14-35-26-29-13-19(27)22(30-26)24(33)31-25-21(18-9-4-10-20(18)36-25)23(32)28-12-17-8-5-11-34-17/h2-3,6-7,13,17H,4-5,8-12,14H2,1H3,(H,28,32)(H,31,33).
What are the key properties of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide?
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide has a molecular weight of 543.11 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(oxolan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).