2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C20H18N4OS2 — CID 43052063

IUPAC2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc2ccc(NC(=O)c3sc4nc(C5CC5)nc(C)c4c3C)cc2s1
InChIInChI=1S/C20H18N4OS2/c1-9-16-10(2)21-18(12-4-5-12)24-20(16)27-17(9)19(25)23-13-6-7-14-15(8-13)26-11(3)22-14/h6-8,12H,4-5H2,1-3H3,(H,23,25)
InChIKeyPNFLLWQRVJMEGS-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.36
Rot. Bonds3

About 2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide

2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 43052063) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID43052063
Molecular FormulaC20H18N4OS2
Molecular Weight394.53 g/mol
Exact Mass394.09
IUPAC Name2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc2ccc(NC(=O)c3sc4nc(C5CC5)nc(C)c4c3C)cc2s1
InChIInChI=1S/C20H18N4OS2/c1-9-16-10(2)21-18(12-4-5-12)24-20(16)27-17(9)19(25)23-13-6-7-14-15(8-13)26-11(3)22-14/h6-8,12H,4-5H2,1-3H3,(H,23,25)
InChIKeyPNFLLWQRVJMEGS-UHFFFAOYSA-N
XLogP5.36
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46539056
2-cyclopropyl-N-(3-methoxyphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24671862
2-cyclopropyl-4,5-dimethyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46475614
2-cyclopropyl-N-(6-methoxy-3-pyridinyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46539036
2-cyclopropyl-4,5-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 55825169
N-[3-(tert-butylsulfamoyl)phenyl]-2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33206224
2-cyclopropyl-4,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 24659915
N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24683186
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 30706996
N-butan-2-yl-2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46539061
2-cyclopropyl-4,5-dimethyl-N-(4-methylcyclohexyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 24665431
2-cyclopropyl-4,5-dimethyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 33283292

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 43052063) is 2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc2ccc(NC(=O)c3sc4nc(C5CC5)nc(C)c4c3C)cc2s1.
What is the InChIKey of 2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PNFLLWQRVJMEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS2/c1-9-16-10(2)21-18(12-4-5-12)24-20(16)27-17(9)19(25)23-13-6-7-14-15(8-13)26-11(3)22-14/h6-8,12H,4-5H2,1-3H3,(H,23,25).
What are the key properties of 2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 394.53 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4,5-dimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 43052063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).