N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C23H18N4O2S2 — CID 42118298

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C23H18N4O2S2/c1-13-19-22(24-12-27(2)23(19)29)31-20(13)21(28)25-15-9-7-14(8-10-15)11-18-26-16-5-3-4-6-17(16)30-18/h3-10,12H,11H2,1-2H3,(H,25,28)
InChIKeyOKIKRKZUSODEKR-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.76
Rot. Bonds4

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

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42118298) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42118298
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C23H18N4O2S2/c1-13-19-22(24-12-27(2)23(19)29)31-20(13)21(28)25-15-9-7-14(8-10-15)11-18-26-16-5-3-4-6-17(16)30-18/h3-10,12H,11H2,1-2H3,(H,25,28)
InChIKeyOKIKRKZUSODEKR-UHFFFAOYSA-N
XLogP4.76
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 42116254
3,5-dimethyl-N-[3-(methylcarbamoyl)phenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18146247
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-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 112770529
3,5-dimethyl-4-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 55465286
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047
N-(2-anilino-2-oxo-1-phenylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55779226
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55778860
N-(1H-indazol-5-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 134050835
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 42118298) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)sc2ncn(C)c(=O)c12.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OKIKRKZUSODEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-13-19-22(24-12-27(2)23(19)29)31-20(13)21(28)25-15-9-7-14(8-10-15)11-18-26-16-5-3-4-6-17(16)30-18/h3-10,12H,11H2,1-2H3,(H,25,28).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42118298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).