(2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide

C17H17N3O2S3 — CID 40879916

IUPAC(2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)NCc2cccs2)nc2ccsc2c1=O
InChIInChI=1S/C17H17N3O2S3/c1-3-7-20-16(22)14-13(6-9-24-14)19-17(20)25-11(2)15(21)18-10-12-5-4-8-23-12/h3-6,8-9,11H,1,7,10H2,2H3,(H,18,21)/t11-/m1/s1
InChIKeyCMMCCIRYOZIIKF-LLVKDONJSA-N
MW391.54 g/mol
LogP3.50
Rot. Bonds7

About (2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide

(2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 40879916) has the molecular formula C17H17N3O2S3 and a molecular weight of 391.54 g/mol. Its IUPAC name is (2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide
PubChem CID40879916
Molecular FormulaC17H17N3O2S3
Molecular Weight391.54 g/mol
Exact Mass391.05
IUPAC Name(2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)NCc2cccs2)nc2ccsc2c1=O
InChIInChI=1S/C17H17N3O2S3/c1-3-7-20-16(22)14-13(6-9-24-14)19-17(20)25-11(2)15(21)18-10-12-5-4-8-23-12/h3-6,8-9,11H,1,7,10H2,2H3,(H,18,21)/t11-/m1/s1
InChIKeyCMMCCIRYOZIIKF-LLVKDONJSA-N
XLogP3.50
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 24559002
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880461
(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880465
(2R)-N-cyclopentyl-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 41176732
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 25409896
(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 8738073
2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24558937
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 46567728
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234719
2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 41176724
(2S)-N-ethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8601104
N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51234622

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide (CID 40879916) is (2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide is C=CCn1c(S[C@H](C)C(=O)NCc2cccs2)nc2ccsc2c1=O.
What is the InChIKey of (2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is CMMCCIRYOZIIKF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17N3O2S3/c1-3-7-20-16(22)14-13(6-9-24-14)19-17(20)25-11(2)15(21)18-10-12-5-4-8-23-12/h3-6,8-9,11H,1,7,10H2,2H3,(H,18,21)/t11-/m1/s1.
What are the key properties of (2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
(2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 391.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 40879916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).