3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide

C24H22N4O2S2 — CID 24570591

IUPAC3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C24H22N4O2S2/c25-20(29)11-12-28(13-17-7-3-1-4-8-17)21(30)15-32-24-22-19(18-9-5-2-6-10-18)14-31-23(22)26-16-27-24/h1-10,14,16H,11-13,15H2,(H2,25,29)
InChIKeyREMJTIPFDRGWQM-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.35
Rot. Bonds9

About 3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide

3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide (PubChem CID 24570591) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide
PubChem CID24570591
Molecular FormulaC24H22N4O2S2
Molecular Weight462.60 g/mol
Exact Mass462.12
IUPAC Name3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C24H22N4O2S2/c25-20(29)11-12-28(13-17-7-3-1-4-8-17)21(30)15-32-24-22-19(18-9-5-2-6-10-18)14-31-23(22)26-16-27-24/h1-10,14,16H,11-13,15H2,(H2,25,29)
InChIKeyREMJTIPFDRGWQM-UHFFFAOYSA-N
XLogP4.35
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(N-[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]anilino)propanamide
CID 27354310
N-benzyl-N-tert-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide;hydrochloride
CID 171667993
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide
CID 112805239
1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
N-cyclopentyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1154282
1-(5-methylthiophen-2-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 18209240
(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 9267463
1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 16541541
N-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2393174

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide?
The IUPAC name of 3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide (CID 24570591) is 3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide.
What is the SMILES notation for 3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide?
The canonical SMILES for 3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide is NC(=O)CCN(Cc1ccccc1)C(=O)CSc1ncnc2scc(-c3ccccc3)c12.
What is the InChIKey of 3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide?
The InChIKey is REMJTIPFDRGWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c25-20(29)11-12-28(13-17-7-3-1-4-8-17)21(30)15-32-24-22-19(18-9-5-2-6-10-18)14-31-23(22)26-16-27-24/h1-10,14,16H,11-13,15H2,(H2,25,29).
What are the key properties of 3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide?
3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide has a molecular weight of 462.60 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]propanamide is sourced from PubChem (CID 24570591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).