(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide

C22H23ClN4O3S — CID 2648054

IUPAC(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
SMILESCC[C@H](C)c1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-4-12(2)14-5-8-16(9-6-14)27-20(29)17-10-7-15(23)11-18(17)25-22(27)31-13(3)19(28)26-21(24)30/h5-13H,4H2,1-3H3,(H3,24,26,28,30)/t12-,13+/m0/s1
InChIKeyGIIKCBXAVQUILW-QWHCGFSZSA-N
MW458.97 g/mol
LogP4.23
Rot. Bonds6

About (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide

(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide (PubChem CID 2648054) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
PubChem CID2648054
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
SMILESCC[C@H](C)c1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-4-12(2)14-5-8-16(9-6-14)27-20(29)17-10-7-15(23)11-18(17)25-22(27)31-13(3)19(28)26-21(24)30/h5-13H,4H2,1-3H3,(H3,24,26,28,30)/t12-,13+/m0/s1
InChIKeyGIIKCBXAVQUILW-QWHCGFSZSA-N
XLogP4.23
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide with MolForge

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Related Compounds

(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 3409635
3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 24587625
N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 42980480
(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7908293
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 4590966
(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 25486842
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2580849
N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16541387
6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24577752
N-carbamoyl-2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4818989
N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide
CID 2471501

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide?
The IUPAC name of (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide (CID 2648054) is (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide.
What is the SMILES notation for (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide?
The canonical SMILES for (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide is CC[C@H](C)c1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide?
The InChIKey is GIIKCBXAVQUILW-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-4-12(2)14-5-8-16(9-6-14)27-20(29)17-10-7-15(23)11-18(17)25-22(27)31-13(3)19(28)26-21(24)30/h5-13H,4H2,1-3H3,(H3,24,26,28,30)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide?
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide has a molecular weight of 458.97 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide is sourced from PubChem (CID 2648054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).