2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide

C25H24N4O3S2 — CID 55338161

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1
InChIInChI=1S/C25H24N4O3S2/c1-15-9-11-19(12-10-15)27-20(30)13-33-17(3)23(31)28-29-14-26-24-22(25(29)32)21(16(2)34-24)18-7-5-4-6-8-18/h4-12,14,17H,13H2,1-3H3,(H,27,30)(H,28,31)
InChIKeySVRCOYJBCCOMTF-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.57
Rot. Bonds7

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55338161) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55338161
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1
InChIInChI=1S/C25H24N4O3S2/c1-15-9-11-19(12-10-15)27-20(30)13-33-17(3)23(31)28-29-14-26-24-22(25(29)32)21(16(2)34-24)18-7-5-4-6-8-18/h4-12,14,17H,13H2,1-3H3,(H,27,30)(H,28,31)
InChIKeySVRCOYJBCCOMTF-UHFFFAOYSA-N
XLogP4.57
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide (CID 55338161) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1ccc(NC(=O)CSC(C)C(=O)Nn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is SVRCOYJBCCOMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-15-9-11-19(12-10-15)27-20(30)13-33-17(3)23(31)28-29-14-26-24-22(25(29)32)21(16(2)34-24)18-7-5-4-6-8-18/h4-12,14,17H,13H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 492.63 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55338161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).