N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C17H16ClN3OS2 — CID 1144559

IUPACN-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)Nc3cccc(Cl)c3C)c2c1C
InChIInChI=1S/C17H16ClN3OS2/c1-9-11(3)24-17-15(9)16(19-8-20-17)23-7-14(22)21-13-6-4-5-12(18)10(13)2/h4-6,8H,7H2,1-3H3,(H,21,22)
InChIKeyYNMHHESTBWFVIC-UHFFFAOYSA-N
MW377.92 g/mol
LogP5.00
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 1144559) has the molecular formula C17H16ClN3OS2 and a molecular weight of 377.92 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID1144559
Molecular FormulaC17H16ClN3OS2
Molecular Weight377.92 g/mol
Exact Mass377.04
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)Nc3cccc(Cl)c3C)c2c1C
InChIInChI=1S/C17H16ClN3OS2/c1-9-11(3)24-17-15(9)16(19-8-20-17)23-7-14(22)21-13-6-4-5-12(18)10(13)2/h4-6,8H,7H2,1-3H3,(H,21,22)
InChIKeyYNMHHESTBWFVIC-UHFFFAOYSA-N
XLogP5.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.92
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
N-(2,6-dimethylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144552
N-(2,6-dichloro-3-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7887525
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 42324353
N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1190239
N-(3-chloro-4-cyanophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 26683051
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7887634
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 8577801
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 134027255
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-methyl-5-nitrophenyl)acetamide
CID 3137192
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2377719

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 1144559) is N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is Cc1sc2ncnc(SCC(=O)Nc3cccc(Cl)c3C)c2c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is YNMHHESTBWFVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS2/c1-9-11(3)24-17-15(9)16(19-8-20-17)23-7-14(22)21-13-6-4-5-12(18)10(13)2/h4-6,8H,7H2,1-3H3,(H,21,22).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 377.92 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 1144559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).