N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C19H20ClN5OS2 — CID 166233536

IUPACN-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCN(c3ncnc4sc(C)cc34)CC2)cc1Cl
InChIInChI=1S/C19H20ClN5OS2/c1-12-9-14-17(21-11-22-18(14)28-12)24-5-7-25(8-6-24)19(26)23-13-3-4-16(27-2)15(20)10-13/h3-4,9-11H,5-8H2,1-2H3,(H,23,26)
InChIKeyIFMIMSCOUUWFNP-UHFFFAOYSA-N
MW433.99 g/mol
LogP4.73
Rot. Bonds3

About N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 166233536) has the molecular formula C19H20ClN5OS2 and a molecular weight of 433.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID166233536
Molecular FormulaC19H20ClN5OS2
Molecular Weight433.99 g/mol
Exact Mass433.08
IUPAC NameN-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCN(c3ncnc4sc(C)cc34)CC2)cc1Cl
InChIInChI=1S/C19H20ClN5OS2/c1-12-9-14-17(21-11-22-18(14)28-12)24-5-7-25(8-6-24)19(26)23-13-3-4-16(27-2)15(20)10-13/h3-4,9-11H,5-8H2,1-2H3,(H,23,26)
InChIKeyIFMIMSCOUUWFNP-UHFFFAOYSA-N
XLogP4.73
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 166233536) is N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is CSc1ccc(NC(=O)N2CCN(c3ncnc4sc(C)cc34)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is IFMIMSCOUUWFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS2/c1-12-9-14-17(21-11-22-18(14)28-12)24-5-7-25(8-6-24)19(26)23-13-3-4-16(27-2)15(20)10-13/h3-4,9-11H,5-8H2,1-2H3,(H,23,26).
What are the key properties of N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 433.99 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylsulfanylphenyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 166233536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).