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

C20H21N5O2S — CID 25348676

IUPACN-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N[C@H]3CCCc4c3cnn4C)ccc2c1=O
InChIInChI=1S/C20H21N5O2S/c1-3-9-25-19(27)13-8-7-12(10-16(13)23-20(25)28)18(26)22-15-5-4-6-17-14(15)11-21-24(17)2/h3,7-8,10-11,15H,1,4-6,9H2,2H3,(H,22,26)(H,23,28)/t15-/m0/s1
InChIKeyONZHZOQKZAZYKM-HNNXBMFYSA-N
MW395.49 g/mol
LogP2.79
Rot. Bonds4

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

N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 25348676) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID25348676
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N[C@H]3CCCc4c3cnn4C)ccc2c1=O
InChIInChI=1S/C20H21N5O2S/c1-3-9-25-19(27)13-8-7-12(10-16(13)23-20(25)28)18(26)22-15-5-4-6-17-14(15)11-21-24(17)2/h3,7-8,10-11,15H,1,4-6,9H2,2H3,(H,22,26)(H,23,28)/t15-/m0/s1
InChIKeyONZHZOQKZAZYKM-HNNXBMFYSA-N
XLogP2.79
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 42921934
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
6-fluoro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyridine-3-carboxamide
CID 63979904
3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide
CID 98287911
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
7-(3-methylpiperidine-1-carbonyl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 46651037
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51274449
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94145039
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24536526
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60598359
7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 55702436

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 25348676) is N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)N[C@H]3CCCc4c3cnn4C)ccc2c1=O.
What is the InChIKey of N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ONZHZOQKZAZYKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-3-9-25-19(27)13-8-7-12(10-16(13)23-20(25)28)18(26)22-15-5-4-6-17-14(15)11-21-24(17)2/h3,7-8,10-11,15H,1,4-6,9H2,2H3,(H,22,26)(H,23,28)/t15-/m0/s1.
What are the key properties of N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 25348676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).