N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C19H19FN4O3S — CID 55533182

IUPACN-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(=O)Nc1cc(NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)ccc1F
InChIInChI=1S/C19H19FN4O3S/c1-10-11(2)28-18-17(10)19(27)24(9-21-18)7-6-16(26)23-13-4-5-14(20)15(8-13)22-12(3)25/h4-5,8-9H,6-7H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyKVVUFPBUABWXNB-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.20
Rot. Bonds5

About N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55533182) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55533182
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC NameN-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(=O)Nc1cc(NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)ccc1F
InChIInChI=1S/C19H19FN4O3S/c1-10-11(2)28-18-17(10)19(27)24(9-21-18)7-6-16(26)23-13-4-5-14(20)15(8-13)22-12(3)25/h4-5,8-9H,6-7H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyKVVUFPBUABWXNB-UHFFFAOYSA-N
XLogP3.20
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide
CID 24673304
N-(2-chloro-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16616506
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 7104056
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-methoxy-3-(4-methoxyphenoxy)phenyl]propanamide
CID 24626194
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 46467535
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(piperidine-1-carbonyl)phenyl]propanamide
CID 55861943
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-hydroxy-2-pyridinyl)propanamide
CID 18148881
N-(2-fluorophenyl)-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 30861778
N-[(4-bromo-3-fluorophenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 86868028
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 55533182) is N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is CC(=O)Nc1cc(NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)ccc1F.
What is the InChIKey of N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is KVVUFPBUABWXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-10-11(2)28-18-17(10)19(27)24(9-21-18)7-6-16(26)23-13-4-5-14(20)15(8-13)22-12(3)25/h4-5,8-9H,6-7H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 402.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55533182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).