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

C16H13N3O2S2 — CID 4203961

IUPAC3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)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)
InChIKeyQDXYWUYNJODACL-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.06
Rot. Bonds3

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

3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 4203961) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID4203961
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC Name3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)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)
InChIKeyQDXYWUYNJODACL-UHFFFAOYSA-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'}

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Related Compounds

CID 667173
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CID 836121
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CID 2086991
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CID 2226076
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CID 3859051
CID 3859051
CID 6602659
CID 6602659
CID 6603465
CID 6603465
CID 1562630
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CID 1602504
CID 1602504
CID 3219663
CID 3219663
CID 1562631
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CID 2099720
CID 2099720

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile (CID 4203961) is 3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 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)NC2c2cccs2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is QDXYWUYNJODACL-UHFFFAOYSA-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).
What are the key properties of 3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
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 3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 4203961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).