(2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide

C18H24N4O4S — CID 7803396

IUPAC(2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
SMILESCOCCCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C18H24N4O4S/c1-11(2)14(15(23)21-17(19)25)27-18-20-13-8-5-4-7-12(13)16(24)22(18)9-6-10-26-3/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H3,19,21,23,25)/t14-/m0/s1
InChIKeyLDURKYBXHJIDJV-AWEZNQCLSA-N
MW392.48 g/mol
LogP1.74
Rot. Bonds8

About (2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide

(2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide (PubChem CID 7803396) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
PubChem CID7803396
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name(2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
SMILESCOCCCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C18H24N4O4S/c1-11(2)14(15(23)21-17(19)25)27-18-20-13-8-5-4-7-12(13)16(24)22(18)9-6-10-26-3/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H3,19,21,23,25)/t14-/m0/s1
InChIKeyLDURKYBXHJIDJV-AWEZNQCLSA-N
XLogP1.74
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide
CID 7855393
(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 2488502
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide
CID 134037750
N-(2-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46624608
(2R)-N-carbamoyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7465805
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46646864
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
N-carbamoyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3994935
(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7438596
N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42978093

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide (CID 7803396) is (2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide is COCCCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
The InChIKey is LDURKYBXHJIDJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-11(2)14(15(23)21-17(19)25)27-18-20-13-8-5-4-7-12(13)16(24)22(18)9-6-10-26-3/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H3,19,21,23,25)/t14-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide?
(2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide has a molecular weight of 392.48 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide is sourced from PubChem (CID 7803396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).