N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide

C18H19N3O2S2 — CID 3415174

IUPACN,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2[nH]c(=S)n(CCc3ccccc3)c(=O)c12
InChIInChI=1S/C18H19N3O2S2/c1-11-13-15(25-14(11)17(23)20(2)3)19-18(24)21(16(13)22)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,19,24)
InChIKeyLRVYBVISLXUMSN-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.37
Rot. Bonds4

About N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide

N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3415174) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3415174
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC NameN,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2[nH]c(=S)n(CCc3ccccc3)c(=O)c12
InChIInChI=1S/C18H19N3O2S2/c1-11-13-15(25-14(11)17(23)20(2)3)19-18(24)21(16(13)22)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,19,24)
InChIKeyLRVYBVISLXUMSN-UHFFFAOYSA-N
XLogP3.37
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 3415174) is N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)C)sc2[nH]c(=S)n(CCc3ccccc3)c(=O)c12.
What is the InChIKey of N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LRVYBVISLXUMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-11-13-15(25-14(11)17(23)20(2)3)19-18(24)21(16(13)22)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,19,24).
What are the key properties of N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide?
N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3415174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).