N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide

C22H18N4O2S2 — CID 24628531

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(-c2ccco2)nc2sc(C(=O)N(C)Cc3nc4ccccc4s3)c(C)c12
InChIInChI=1S/C22H18N4O2S2/c1-12-18-13(2)23-20(15-8-6-10-28-15)25-21(18)30-19(12)22(27)26(3)11-17-24-14-7-4-5-9-16(14)29-17/h4-10H,11H2,1-3H3
InChIKeyBRSOINVOPZUDKC-UHFFFAOYSA-N
MW434.55 g/mol
LogP5.45
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24628531) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID24628531
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(-c2ccco2)nc2sc(C(=O)N(C)Cc3nc4ccccc4s3)c(C)c12
InChIInChI=1S/C22H18N4O2S2/c1-12-18-13(2)23-20(15-8-6-10-28-15)25-21(18)30-19(12)22(27)26(3)11-17-24-14-7-4-5-9-16(14)29-17/h4-10H,11H2,1-3H3
InChIKeyBRSOINVOPZUDKC-UHFFFAOYSA-N
XLogP5.45
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(furan-2-yl)-N,4,5-trimethyl-N-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 18162188
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 62793434
N-(1,3-benzothiazol-2-ylmethyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 36746928
2-(furan-2-yl)-4,5-dimethyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 18157287
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
N-cyclopentyl-2-(furan-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 51338568
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 9277503
N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 18270421
2-(furan-2-yl)-4,5-dimethyl-N-(3-morpholin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 25472702
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 60787815

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 24628531) is N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(-c2ccco2)nc2sc(C(=O)N(C)Cc3nc4ccccc4s3)c(C)c12.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BRSOINVOPZUDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-12-18-13(2)23-20(15-8-6-10-28-15)25-21(18)30-19(12)22(27)26(3)11-17-24-14-7-4-5-9-16(14)29-17/h4-10H,11H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 434.55 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(furan-2-yl)-N,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24628531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).