N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide

C33H38N6O6S2 — CID 46370314

IUPACN-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCC1CCCO1
InChIInChI=1S/C33H38N6O6S2/c40-28(34-18-22-8-5-16-44-22)20-46-32-36-26-12-3-1-10-24(26)30(42)38(32)14-7-15-39-31(43)25-11-2-4-13-27(25)37-33(39)47-21-29(41)35-19-23-9-6-17-45-23/h1-4,10-13,22-23H,5-9,14-21H2,(H,34,40)(H,35,41)
InChIKeyGBTHBBXETUTVQR-UHFFFAOYSA-N
MW678.84 g/mol
LogP2.97
Rot. Bonds14

About N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide

N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide (PubChem CID 46370314) has the molecular formula C33H38N6O6S2 and a molecular weight of 678.84 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
PubChem CID46370314
Molecular FormulaC33H38N6O6S2
Molecular Weight678.84 g/mol
Exact Mass678.23
IUPAC NameN-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCC1CCCO1
InChIInChI=1S/C33H38N6O6S2/c40-28(34-18-22-8-5-16-44-22)20-46-32-36-26-12-3-1-10-24(26)30(42)38(32)14-7-15-39-31(43)25-11-2-4-13-27(25)37-33(39)47-21-29(41)35-19-23-9-6-17-45-23/h1-4,10-13,22-23H,5-9,14-21H2,(H,34,40)(H,35,41)
InChIKeyGBTHBBXETUTVQR-UHFFFAOYSA-N
XLogP2.97
TPSA146.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 92694655
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
CID 92907177
N-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-2-phenylacetamide
CID 40782962
4-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589626
4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589632
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2080808
6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide
CID 22589599
4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92694666
N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 41101843
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 17414682
N-(cyclohexylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 18083188

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide (CID 46370314) is N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide?
The InChIKey is GBTHBBXETUTVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O6S2/c40-28(34-18-22-8-5-16-44-22)20-46-32-36-26-12-3-1-10-24(26)30(42)38(32)14-7-15-39-31(43)25-11-2-4-13-27(25)37-33(39)47-21-29(41)35-19-23-9-6-17-45-23/h1-4,10-13,22-23H,5-9,14-21H2,(H,34,40)(H,35,41).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide?
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide has a molecular weight of 678.84 g/mol, XLogP of 2.97, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46370314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).