N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C24H21FN4O3S — CID 60537997

IUPACN-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C24H21FN4O3S/c1-13-19-23(26-12-29(3)24(19)32)33-20(13)22(31)27-14(2)15-6-10-18(11-7-15)28-21(30)16-4-8-17(25)9-5-16/h4-12,14H,1-3H3,(H,27,31)(H,28,30)
InChIKeySOHAXCDROKTGKF-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.19
Rot. Bonds5

About N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 60537997) has the molecular formula C24H21FN4O3S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID60537997
Molecular FormulaC24H21FN4O3S
Molecular Weight464.52 g/mol
Exact Mass464.13
IUPAC NameN-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C24H21FN4O3S/c1-13-19-23(26-12-29(3)24(19)32)33-20(13)22(31)27-14(2)15-6-10-18(11-7-15)28-21(30)16-4-8-17(25)9-5-16/h4-12,14H,1-3H3,(H,27,31)(H,28,30)
InChIKeySOHAXCDROKTGKF-UHFFFAOYSA-N
XLogP4.19
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-4-oxo-N-[4-(propan-2-ylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 38197107
3,5-dimethyl-4-oxo-N-(2-phenylpyrimidin-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 134009535
N-(2-anilino-2-oxo-1-phenylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55779226
3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20999347
N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 60549118
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 31205800
N-(1H-indazol-5-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 134050835
3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409628
3,5-dimethyl-N-[3-(methylcarbamoyl)phenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18146247
N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 26587290
3-benzyl-5-methyl-4-oxo-N-(1-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496526
3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122813

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 60537997) is N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC(C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)sc2ncn(C)c(=O)c12.
What is the InChIKey of N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SOHAXCDROKTGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S/c1-13-19-23(26-12-29(3)24(19)32)33-20(13)22(31)27-14(2)15-6-10-18(11-7-15)28-21(30)16-4-8-17(25)9-5-16/h4-12,14H,1-3H3,(H,27,31)(H,28,30).
What are the key properties of N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 60537997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).