N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide

C24H23N3O2S2 — CID 5073265

IUPACN-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23N3O2S2/c1-24(2,3)18-11-9-16(10-12-18)15-31-23-25-19-13-14-30-20(19)22(29)27(23)26-21(28)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,26,28)
InChIKeyCHBZWFRNQNHXDZ-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.43
Rot. Bonds5

About N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide

N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide (PubChem CID 5073265) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
PubChem CID5073265
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC NameN-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23N3O2S2/c1-24(2,3)18-11-9-16(10-12-18)15-31-23-25-19-13-14-30-20(19)22(29)27(23)26-21(28)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,26,28)
InChIKeyCHBZWFRNQNHXDZ-UHFFFAOYSA-N
XLogP5.43
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-(3-benzamido-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetate
CID 4180712
2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705
2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
CID 43525522
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide
CID 3656403
N,N-dimethyl-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 55988670
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 95915014
N-[2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-4-methoxybenzamide
CID 3574138
3-methyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 33337407
2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 99872485
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The IUPAC name of N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide (CID 5073265) is N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide is CC(C)(C)c1ccc(CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The InChIKey is CHBZWFRNQNHXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-24(2,3)18-11-9-16(10-12-18)15-31-23-25-19-13-14-30-20(19)22(29)27(23)26-21(28)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,26,28).
What are the key properties of N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide has a molecular weight of 449.60 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 5073265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).