(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C24H27N3O3S — CID 40811053

IUPAC(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O
InChIInChI=1S/C24H27N3O3S/c1-15(14-30-3)27-23(29)20-9-4-5-10-21(20)26-24(27)31-16(2)22(28)25-19-12-11-17-7-6-8-18(17)13-19/h4-5,9-13,15-16H,6-8,14H2,1-3H3,(H,25,28)/t15-,16+/m0/s1
InChIKeyXRYDJRJUCZFVPN-JKSUJKDBSA-N
MW437.57 g/mol
LogP4.21
Rot. Bonds7

About (2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 40811053) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID40811053
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O
InChIInChI=1S/C24H27N3O3S/c1-15(14-30-3)27-23(29)20-9-4-5-10-21(20)26-24(27)31-16(2)22(28)25-19-12-11-17-7-6-8-18(17)13-19/h4-5,9-13,15-16H,6-8,14H2,1-3H3,(H,25,28)/t15-,16+/m0/s1
InChIKeyXRYDJRJUCZFVPN-JKSUJKDBSA-N
XLogP4.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2521505
(2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2430515
(2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 31228875
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2529276
(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081616
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 8726960
(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 8726996
2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096661
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096660
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
2-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856939
2-[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856940

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 40811053) is (2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is COC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O.
What is the InChIKey of (2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is XRYDJRJUCZFVPN-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15(14-30-3)27-23(29)20-9-4-5-10-21(20)26-24(27)31-16(2)22(28)25-19-12-11-17-7-6-8-18(17)13-19/h4-5,9-13,15-16H,6-8,14H2,1-3H3,(H,25,28)/t15-,16+/m0/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 437.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 40811053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).