3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide

C18H17N3O3S — CID 98287911

IUPAC3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)N[C@H]3CCCc4occc43)ccc2c1=O
InChIInChI=1S/C18H17N3O3S/c1-21-17(23)12-6-5-10(9-14(12)20-18(21)25)16(22)19-13-3-2-4-15-11(13)7-8-24-15/h5-9,13H,2-4H2,1H3,(H,19,22)(H,20,25)/t13-/m0/s1
InChIKeyHYBFHQHFTIKTNB-ZDUSSCGKSA-N
MW355.42 g/mol
LogP3.00
Rot. Bonds2

About 3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide

3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide (PubChem CID 98287911) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide
PubChem CID98287911
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)N[C@H]3CCCc4occc43)ccc2c1=O
InChIInChI=1S/C18H17N3O3S/c1-21-17(23)12-6-5-10(9-14(12)20-18(21)25)16(22)19-13-3-2-4-15-11(13)7-8-24-15/h5-9,13H,2-4H2,1H3,(H,19,22)(H,20,25)/t13-/m0/s1
InChIKeyHYBFHQHFTIKTNB-ZDUSSCGKSA-N
XLogP3.00
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
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 3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide (CID 98287911) is 3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide is Cn1c(=S)[nH]c2cc(C(=O)N[C@H]3CCCc4occc43)ccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide?
The InChIKey is HYBFHQHFTIKTNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-21-17(23)12-6-5-10(9-14(12)20-18(21)25)16(22)19-13-3-2-4-15-11(13)7-8-24-15/h5-9,13H,2-4H2,1H3,(H,19,22)(H,20,25)/t13-/m0/s1.
What are the key properties of 3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide?
3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 98287911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).