ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate

C22H31N3O4S — CID 18278755

IUPACethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CCCCCCC(C)C
InChIInChI=1S/C22H31N3O4S/c1-4-29-22(28)24-19(26)15-30-21-23-18-13-9-8-12-17(18)20(27)25(21)14-10-6-5-7-11-16(2)3/h8-9,12-13,16H,4-7,10-11,14-15H2,1-3H3,(H,24,26,28)
InChIKeyXSVRFBSWHXYZKN-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.37
Rot. Bonds11

About ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate

ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate (PubChem CID 18278755) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
PubChem CID18278755
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Nameethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CCCCCCC(C)C
InChIInChI=1S/C22H31N3O4S/c1-4-29-22(28)24-19(26)15-30-21-23-18-13-9-8-12-17(18)20(27)25(21)14-10-6-5-7-11-16(2)3/h8-9,12-13,16H,4-7,10-11,14-15H2,1-3H3,(H,24,26,28)
InChIKeyXSVRFBSWHXYZKN-UHFFFAOYSA-N
XLogP4.37
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7265094
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-carbamoylacetamide
CID 2691088
ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087
N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713138
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 2696216
N-carbamoyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4004415
1-methyl-N-[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrrole-2-carboxamide
CID 7465780
N-[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]benzamide
CID 7856771
N-(ethylcarbamoyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4014846
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2502347
N-carbamoyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954371

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
The IUPAC name of ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate (CID 18278755) is ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
The canonical SMILES for ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate is CCOC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CCCCCCC(C)C.
What is the InChIKey of ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
The InChIKey is XSVRFBSWHXYZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-4-29-22(28)24-19(26)15-30-21-23-18-13-9-8-12-17(18)20(27)25(21)14-10-6-5-7-11-16(2)3/h8-9,12-13,16H,4-7,10-11,14-15H2,1-3H3,(H,24,26,28).
What are the key properties of ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate?
ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate has a molecular weight of 433.57 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate is sourced from PubChem (CID 18278755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).