N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C27H34N4O3S — CID 43044903

IUPACN-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCOc1ccccc1C(CNC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCCC1
InChIInChI=1S/C27H34N4O3S/c1-34-24-14-7-5-12-21(24)23(30-16-9-10-17-30)19-28-25(32)15-3-2-8-18-31-26(33)20-11-4-6-13-22(20)29-27(31)35/h4-7,11-14,23H,2-3,8-10,15-19H2,1H3,(H,28,32)(H,29,35)
InChIKeyFYDOPTNVDUXEKP-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.58
Rot. Bonds11

About N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 43044903) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID43044903
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC NameN-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCOc1ccccc1C(CNC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCCC1
InChIInChI=1S/C27H34N4O3S/c1-34-24-14-7-5-12-21(24)23(30-16-9-10-17-30)19-28-25(32)15-3-2-8-18-31-26(33)20-11-4-6-13-22(20)29-27(31)35/h4-7,11-14,23H,2-3,8-10,15-19H2,1H3,(H,28,32)(H,29,35)
InChIKeyFYDOPTNVDUXEKP-UHFFFAOYSA-N
XLogP4.58
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 30549132
3-(1H-indol-3-yl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 2552209
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide
CID 31645007
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 43044912
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 4091041
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]hexanamide
CID 24551341
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1H-indazole-3-carboxamide
CID 51109530
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(methylamino)acetamide
CID 120703941
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24550344
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 43044903) is N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is COc1ccccc1C(CNC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCCC1.
What is the InChIKey of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is FYDOPTNVDUXEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-34-24-14-7-5-12-21(24)23(30-16-9-10-17-30)19-28-25(32)15-3-2-8-18-31-26(33)20-11-4-6-13-22(20)29-27(31)35/h4-7,11-14,23H,2-3,8-10,15-19H2,1H3,(H,28,32)(H,29,35).
What are the key properties of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 494.66 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 43044903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).