N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide

C19H18N4OS3 — CID 28578031

IUPACN-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide
SMILESCCN(C(=O)CSc1ncnc2sc(C)c(C)c12)c1nc2ccccc2s1
InChIInChI=1S/C19H18N4OS3/c1-4-23(19-22-13-7-5-6-8-14(13)27-19)15(24)9-25-17-16-11(2)12(3)26-18(16)21-10-20-17/h5-8,10H,4,9H2,1-3H3
InChIKeyQHCXIBYHIXDNGV-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.06
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide

N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide (PubChem CID 28578031) has the molecular formula C19H18N4OS3 and a molecular weight of 414.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide
PubChem CID28578031
Molecular FormulaC19H18N4OS3
Molecular Weight414.58 g/mol
Exact Mass414.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide
SMILESCCN(C(=O)CSc1ncnc2sc(C)c(C)c12)c1nc2ccccc2s1
InChIInChI=1S/C19H18N4OS3/c1-4-23(19-22-13-7-5-6-8-14(13)27-19)15(24)9-25-17-16-11(2)12(3)26-18(16)21-10-20-17/h5-8,10H,4,9H2,1-3H3
InChIKeyQHCXIBYHIXDNGV-UHFFFAOYSA-N
XLogP5.06
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212154
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2377719
N-(2,6-dimethylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144552
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-phenylacetohydrazide
CID 1142938
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
CID 46637408
N-cyclohexyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 865963
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24545771
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 16563517
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 40600154

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide (CID 28578031) is N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide is CCN(C(=O)CSc1ncnc2sc(C)c(C)c12)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide?
The InChIKey is QHCXIBYHIXDNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS3/c1-4-23(19-22-13-7-5-6-8-14(13)27-19)15(24)9-25-17-16-11(2)12(3)26-18(16)21-10-20-17/h5-8,10H,4,9H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide?
N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide has a molecular weight of 414.58 g/mol, XLogP of 5.06, 5 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-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-ethylacetamide is sourced from PubChem (CID 28578031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).