N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C19H19FN4O3S2 — CID 24500776

IUPACN-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C19H19FN4O3S2/c1-2-3-8-21-18(27)22-14(25)10-29-19-23-16(26)15-13(9-28-17(15)24-19)11-4-6-12(20)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,23,24,26)(H2,21,22,25,27)
InChIKeyIWFGCYXULZSBPC-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.51
Rot. Bonds7

About N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 24500776) has the molecular formula C19H19FN4O3S2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID24500776
Molecular FormulaC19H19FN4O3S2
Molecular Weight434.52 g/mol
Exact Mass434.09
IUPAC NameN-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C19H19FN4O3S2/c1-2-3-8-21-18(27)22-14(25)10-29-19-23-16(26)15-13(9-28-17(15)24-19)11-4-6-12(20)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,23,24,26)(H2,21,22,25,27)
InChIKeyIWFGCYXULZSBPC-UHFFFAOYSA-N
XLogP3.51
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18224839
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 24521835
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
ethyl 2-[[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24572133
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411935
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1411934
2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7309625
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484

Frequently Asked Questions

What is the IUPAC name of N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 24500776) is N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCCCNC(=O)NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is IWFGCYXULZSBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S2/c1-2-3-8-21-18(27)22-14(25)10-29-19-23-16(26)15-13(9-28-17(15)24-19)11-4-6-12(20)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,23,24,26)(H2,21,22,25,27).
What are the key properties of N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 434.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 24500776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).