N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

C22H21ClN4OS2 — CID 40872066

IUPACN-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CSc2ncc(Cl)c(C(=O)NC3=C(C#N)[C@@H]4CCCC[C@H]4S3)n2)c1
InChIInChI=1S/C22H21ClN4OS2/c1-13-5-4-6-14(9-13)12-29-22-25-11-17(23)19(26-22)20(28)27-21-16(10-24)15-7-2-3-8-18(15)30-21/h4-6,9,11,15,18H,2-3,7-8,12H2,1H3,(H,27,28)/t15-,18+/m0/s1
InChIKeyPFTRUSFYMKRDOL-MAUKXSAKSA-N
MW457.02 g/mol
LogP5.50
Rot. Bonds5

About N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (PubChem CID 40872066) has the molecular formula C22H21ClN4OS2 and a molecular weight of 457.02 g/mol. Its IUPAC name is N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
PubChem CID40872066
Molecular FormulaC22H21ClN4OS2
Molecular Weight457.02 g/mol
Exact Mass456.08
IUPAC NameN-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CSc2ncc(Cl)c(C(=O)NC3=C(C#N)[C@@H]4CCCC[C@H]4S3)n2)c1
InChIInChI=1S/C22H21ClN4OS2/c1-13-5-4-6-14(9-13)12-29-22-25-11-17(23)19(26-22)20(28)27-21-16(10-24)15-7-2-3-8-18(15)30-21/h4-6,9,11,15,18H,2-3,7-8,12H2,1H3,(H,27,28)/t15-,18+/m0/s1
InChIKeyPFTRUSFYMKRDOL-MAUKXSAKSA-N
XLogP5.50
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.02
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (CID 40872066) is N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is Cc1cccc(CSc2ncc(Cl)c(C(=O)NC3=C(C#N)[C@@H]4CCCC[C@H]4S3)n2)c1.
What is the InChIKey of N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The InChIKey is PFTRUSFYMKRDOL-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H21ClN4OS2/c1-13-5-4-6-14(9-13)12-29-22-25-11-17(23)19(26-22)20(28)27-21-16(10-24)15-7-2-3-8-18(15)30-21/h4-6,9,11,15,18H,2-3,7-8,12H2,1H3,(H,27,28)/t15-,18+/m0/s1.
What are the key properties of N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide has a molecular weight of 457.02 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 40872066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).