N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C19H18N4O3S2 — CID 7803359

IUPACN-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCCn1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C19H18N4O3S2/c1-26-9-4-8-23-18(25)14-5-2-3-6-15(14)21-19(23)28-12-16(24)22-17-13(11-20)7-10-27-17/h2-3,5-7,10H,4,8-9,12H2,1H3,(H,22,24)
InChIKeyYUWZWTSGEFDOLM-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.10
Rot. Bonds8

About N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 7803359) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID7803359
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCCn1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C19H18N4O3S2/c1-26-9-4-8-23-18(25)14-5-2-3-6-15(14)21-19(23)28-12-16(24)22-17-13(11-20)7-10-27-17/h2-3,5-7,10H,4,8-9,12H2,1H3,(H,22,24)
InChIKeyYUWZWTSGEFDOLM-UHFFFAOYSA-N
XLogP3.10
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428
N-(3-cyanothiophen-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3688882
N-(3-cyanothiophen-2-yl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35972993
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059664
3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
CID 112776674
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667
2-[[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 9329687
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16512335
N'-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2610566
2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46370309
N'-[2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 7803373

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 7803359) is N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COCCCn1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is YUWZWTSGEFDOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-26-9-4-8-23-18(25)14-5-2-3-6-15(14)21-19(23)28-12-16(24)22-17-13(11-20)7-10-27-17/h2-3,5-7,10H,4,8-9,12H2,1H3,(H,22,24).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 414.51 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 7803359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).