(2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile

C16H13N3O2S2 — CID 829985

IUPAC(2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2cccs2)cc1
InChIInChI=1S/C16H13N3O2S2/c1-21-11-6-4-10(5-7-11)19-14(13-3-2-8-23-13)18-15(20)12(9-17)16(19)22/h2-8,14,22H,1H3,(H,18,20)/t14-/m1/s1
InChIKeyQDXYWUYNJODACL-CQSZACIVSA-N
MW343.43 g/mol
LogP3.06
Rot. Bonds3

About (2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile

(2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 829985) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID829985
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC Name(2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2cccs2)cc1
InChIInChI=1S/C16H13N3O2S2/c1-21-11-6-4-10(5-7-11)19-14(13-3-2-8-23-13)18-15(20)12(9-17)16(19)22/h2-8,14,22H,1H3,(H,18,20)/t14-/m1/s1
InChIKeyQDXYWUYNJODACL-CQSZACIVSA-N
XLogP3.06
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Methoxyphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 667173
N-(4-Methoxyphenyl)-N'-[3-(2-thienyl)acryloyl]thiourea
CID 836121
(2Z)-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
CID 2086991
(5Z)-1-(4-ethoxyphenyl)-5-(thien-2-ylmethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 2226076
5-{[(4-methoxyphenyl)amino]methylene}-1-(2-thienylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 3859051
2-(4-Ethoxy-phenylamino)-3-thiophen-2-ylmethyl-5,6-dihydro-3H-pyrimidin-4-one
CID 6602659
2-(4-Methoxy-phenylamino)-3-thiophen-2-ylmethyl-5,6-dihydro-3H-pyrimidin-4-one
CID 6603465
(Z)-2-Cyano-N-(2-cyano-ethyl)-N-(4-methoxy-phenyl)-3-thiophen-2-yl-acrylamide
CID 1562630
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 1602504
Pyrrolidine-1,2-dicarboxylic acid 1-[(4-methoxy-phenyl)-amide] 2-[(thiophen-2-ylmethyl)-amide]
CID 3219663
(2E)-2-cyano-N-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(2-thienyl)prop-2-enamide
CID 1562631
(2Z)-2-cyano-2-[(5E)-3-(4-methoxyphenyl)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-morpholin-4-ylethyl)acetamide
CID 2099720

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of (2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile (CID 829985) is (2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for (2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for (2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccc(N2C(S)=C(C#N)C(=O)N[C@H]2c2cccs2)cc1.
What is the InChIKey of (2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is QDXYWUYNJODACL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c1-21-11-6-4-10(5-7-11)19-14(13-3-2-8-23-13)18-15(20)12(9-17)16(19)22/h2-8,14,22H,1H3,(H,18,20)/t14-/m1/s1.
What are the key properties of (2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
(2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 829985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).