N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide

C22H17N3O3S2 — CID 4786218

IUPACN-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
SMILESCC(Sc1nc(-c2cccs2)nc2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O3S2/c1-13(21(26)23-14-8-9-17-18(11-14)28-12-27-17)30-22-15-5-2-3-6-16(15)24-20(25-22)19-7-4-10-29-19/h2-11,13H,12H2,1H3,(H,23,26)
InChIKeyNYDPTPDSUCASRF-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.21
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide (PubChem CID 4786218) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
PubChem CID4786218
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
SMILESCC(Sc1nc(-c2cccs2)nc2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O3S2/c1-13(21(26)23-14-8-9-17-18(11-14)28-12-27-17)30-22-15-5-2-3-6-16(15)24-20(25-22)19-7-4-10-29-19/h2-11,13H,12H2,1H3,(H,23,26)
InChIKeyNYDPTPDSUCASRF-UHFFFAOYSA-N
XLogP5.21
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889298
(2S)-N-(ethylcarbamoyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 7606681
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857155
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42969214
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 9268004
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 7832101
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 42969500
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41084428
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421279
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2610942
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7272654

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide (CID 4786218) is N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide is CC(Sc1nc(-c2cccs2)nc2ccccc12)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
The InChIKey is NYDPTPDSUCASRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-13(21(26)23-14-8-9-17-18(11-14)28-12-27-17)30-22-15-5-2-3-6-16(15)24-20(25-22)19-7-4-10-29-19/h2-11,13H,12H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide has a molecular weight of 435.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 4786218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).