N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide

C21H25N3O2S2 — CID 8809714

IUPACN-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1CC
InChIInChI=1S/C21H25N3O2S2/c1-4-6-12-23(3)17(25)14-28-21-22-19-18(20(26)24(21)5-2)16(13-27-19)15-10-8-7-9-11-15/h7-11,13H,4-6,12,14H2,1-3H3
InChIKeyHNWYVOFWNPBHDG-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.50
Rot. Bonds8

About N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide

N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide (PubChem CID 8809714) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
PubChem CID8809714
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC NameN-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1CC
InChIInChI=1S/C21H25N3O2S2/c1-4-6-12-23(3)17(25)14-28-21-22-19-18(20(26)24(21)5-2)16(13-27-19)15-10-8-7-9-11-15/h7-11,13H,4-6,12,14H2,1-3H3
InChIKeyHNWYVOFWNPBHDG-UHFFFAOYSA-N
XLogP4.50
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide
CID 8809719
2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 1184262
ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 58691656
N-cyclohexyl-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16541462
N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394
(E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 137266453
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914055
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 92543869
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 3332160
ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate
CID 3876669
2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4821340

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide?
The IUPAC name of N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide (CID 8809714) is N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide is CCCCN(C)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1CC.
What is the InChIKey of N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide?
The InChIKey is HNWYVOFWNPBHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-4-6-12-23(3)17(25)14-28-21-22-19-18(20(26)24(21)5-2)16(13-27-19)15-10-8-7-9-11-15/h7-11,13H,4-6,12,14H2,1-3H3.
What are the key properties of N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide?
N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide has a molecular weight of 415.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 8809714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).