N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C17H21N3O3S — CID 99812106

IUPACN-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NC[C@@H]1CCC[C@H]1O
InChIInChI=1S/C17H21N3O3S/c21-14-7-3-4-11(14)10-18-15(22)8-9-20-16(23)12-5-1-2-6-13(12)19-17(20)24/h1-2,5-6,11,14,21H,3-4,7-10H2,(H,18,22)(H,19,24)/t11-,14+/m0/s1
InChIKeyQPAONIOELCXDFJ-SMDDNHRTSA-N
MW347.44 g/mol
LogP1.73
Rot. Bonds5

About N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 99812106) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID99812106
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NC[C@@H]1CCC[C@H]1O
InChIInChI=1S/C17H21N3O3S/c21-14-7-3-4-11(14)10-18-15(22)8-9-20-16(23)12-5-1-2-6-13(12)19-17(20)24/h1-2,5-6,11,14,21H,3-4,7-10H2,(H,18,22)(H,19,24)/t11-,14+/m0/s1
InChIKeyQPAONIOELCXDFJ-SMDDNHRTSA-N
XLogP1.73
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.73
H-Bond Donors ≤ 53
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-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 99812106) is N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NC[C@@H]1CCC[C@H]1O.
What is the InChIKey of N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is QPAONIOELCXDFJ-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-14-7-3-4-11(14)10-18-15(22)8-9-20-16(23)12-5-1-2-6-13(12)19-17(20)24/h1-2,5-6,11,14,21H,3-4,7-10H2,(H,18,22)(H,19,24)/t11-,14+/m0/s1.
What are the key properties of N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 347.44 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 99812106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).