N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C20H18N4O2S — CID 24663733

IUPACN-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)NCCc3c[nH]c4ccccc34)ccc2c1=O
InChIInChI=1S/C20H18N4O2S/c1-24-19(26)15-7-6-12(10-17(15)23-20(24)27)18(25)21-9-8-13-11-22-16-5-3-2-4-14(13)16/h2-7,10-11,22H,8-9H2,1H3,(H,21,25)(H,23,27)
InChIKeyAETPKOINSSXROR-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.05
Rot. Bonds4

About N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24663733) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID24663733
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)NCCc3c[nH]c4ccccc34)ccc2c1=O
InChIInChI=1S/C20H18N4O2S/c1-24-19(26)15-7-6-12(10-17(15)23-20(24)27)18(25)21-9-8-13-11-22-16-5-3-2-4-14(13)16/h2-7,10-11,22H,8-9H2,1H3,(H,21,25)(H,23,27)
InChIKeyAETPKOINSSXROR-UHFFFAOYSA-N
XLogP3.05
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
N-[2-(1H-indol-3-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide
CID 121020867
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766514
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 25317081
3,4-diethoxy-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645310
1-N-[2-(1H-indol-3-yl)ethyl]-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052528
N-[2-(1H-indol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 18532713
N-[2-(1H-indol-3-yl)ethyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 136849781
3-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 787235
3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515371

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24663733) is N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cn1c(=S)[nH]c2cc(C(=O)NCCc3c[nH]c4ccccc34)ccc2c1=O.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is AETPKOINSSXROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-24-19(26)15-7-6-12(10-17(15)23-20(24)27)18(25)21-9-8-13-11-22-16-5-3-2-4-14(13)16/h2-7,10-11,22H,8-9H2,1H3,(H,21,25)(H,23,27).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24663733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).