3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide

C17H17N3O3S2 — CID 4609877

IUPAC3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)NCc3cccs3)ccc2c1=O
InChIInChI=1S/C17H17N3O3S2/c1-23-7-6-20-16(22)13-5-4-11(9-14(13)19-17(20)24)15(21)18-10-12-3-2-8-25-12/h2-5,8-9H,6-7,10H2,1H3,(H,18,21)(H,19,24)
InChIKeyKINDXIQXJUBOMQ-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.70
Rot. Bonds6

About 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide

3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide (PubChem CID 4609877) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
PubChem CID4609877
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)NCc3cccs3)ccc2c1=O
InChIInChI=1S/C17H17N3O3S2/c1-23-7-6-20-16(22)13-5-4-11(9-14(13)19-17(20)24)15(21)18-10-12-3-2-8-25-12/h2-5,8-9H,6-7,10H2,1H3,(H,18,21)(H,19,24)
InChIKeyKINDXIQXJUBOMQ-UHFFFAOYSA-N
XLogP2.70
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
3-cyclopentyl-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 3431598
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541503
3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 18592722
N-[(2-methoxyphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 71825192
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295
3-(3-methoxypropyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46564218
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1H-quinazoline-7-carboxamide
CID 55735801

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide (CID 4609877) is 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide is COCCn1c(=S)[nH]c2cc(C(=O)NCc3cccs3)ccc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide?
The InChIKey is KINDXIQXJUBOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-23-7-6-20-16(22)13-5-4-11(9-14(13)19-17(20)24)15(21)18-10-12-3-2-8-25-12/h2-5,8-9H,6-7,10H2,1H3,(H,18,21)(H,19,24).
What are the key properties of 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide?
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4609877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).