(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide

C20H28N4O5S — CID 39377619

IUPAC(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide
SMILESCOc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)NC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C20H28N4O5S/c1-12(2)22-19(26)14(6-7-30-5)23-18(25)10-24-11-21-15-9-17(29-4)16(28-3)8-13(15)20(24)27/h8-9,11-12,14H,6-7,10H2,1-5H3,(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyXKAPWVZKWNPFSX-AWEZNQCLSA-N
MW436.53 g/mol
LogP1.18
Rot. Bonds10

About (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide

(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide (PubChem CID 39377619) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide
PubChem CID39377619
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide
SMILESCOc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)NC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C20H28N4O5S/c1-12(2)22-19(26)14(6-7-30-5)23-18(25)10-24-11-21-15-9-17(29-4)16(28-3)8-13(15)20(24)27/h8-9,11-12,14H,6-7,10H2,1-5H3,(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyXKAPWVZKWNPFSX-AWEZNQCLSA-N
XLogP1.18
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide (CID 39377619) is (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide is COc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)NC(C)C)c(=O)c2cc1OC.
What is the InChIKey of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide?
The InChIKey is XKAPWVZKWNPFSX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-12(2)22-19(26)14(6-7-30-5)23-18(25)10-24-11-21-15-9-17(29-4)16(28-3)8-13(15)20(24)27/h8-9,11-12,14H,6-7,10H2,1-5H3,(H,22,26)(H,23,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide?
(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide has a molecular weight of 436.53 g/mol, XLogP of 1.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-4-methylsulfanyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 39377619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).