2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide

C20H22N4O3S3 — CID 55399883

IUPAC2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)N(CC)CC(=O)NCc2cccs2)nc2sccc2c1=O
InChIInChI=1S/C20H22N4O3S3/c1-3-8-24-19(27)15-7-10-29-18(15)22-20(24)30-13-17(26)23(4-2)12-16(25)21-11-14-6-5-9-28-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3,(H,21,25)
InChIKeySWZKVLKQSAKJQN-UHFFFAOYSA-N
MW462.62 g/mol
LogP2.96
Rot. Bonds10

About 2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide

2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 55399883) has the molecular formula C20H22N4O3S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID55399883
Molecular FormulaC20H22N4O3S3
Molecular Weight462.62 g/mol
Exact Mass462.09
IUPAC Name2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)N(CC)CC(=O)NCc2cccs2)nc2sccc2c1=O
InChIInChI=1S/C20H22N4O3S3/c1-3-8-24-19(27)15-7-10-29-18(15)22-20(24)30-13-17(26)23(4-2)12-16(25)21-11-14-6-5-9-28-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3,(H,21,25)
InChIKeySWZKVLKQSAKJQN-UHFFFAOYSA-N
XLogP2.96
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 78764090
N-(furan-2-ylmethyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7201820
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 130188489
N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 42794276
N-(2-acetylphenyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29243747
N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 78764101
2-[ethyl-[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 55835867
2-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 35210310
N-(cyclohexen-1-yl)-N-ethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55373822
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8908059
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 9006489
propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 102603041

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 55399883) is 2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide is C=CCn1c(SCC(=O)N(CC)CC(=O)NCc2cccs2)nc2sccc2c1=O.
What is the InChIKey of 2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is SWZKVLKQSAKJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S3/c1-3-8-24-19(27)15-7-10-29-18(15)22-20(24)30-13-17(26)23(4-2)12-16(25)21-11-14-6-5-9-28-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3,(H,21,25).
What are the key properties of 2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 462.62 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 55399883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).