3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H21N3O4S — CID 7032858

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1
InChIInChI=1S/C21H21N3O4S/c1-3-12(2)22-19(25)14-5-6-15-16(9-14)23-21(29)24(20(15)26)10-13-4-7-17-18(8-13)28-11-27-17/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H,23,29)/t12-/m0/s1
InChIKeyLWTADUHZHJFXTE-LBPRGKRZSA-N
MW411.48 g/mol
LogP3.36
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 7032858) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID7032858
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1
InChIInChI=1S/C21H21N3O4S/c1-3-12(2)22-19(25)14-5-6-15-16(9-14)23-21(29)24(20(15)26)10-13-4-7-17-18(8-13)28-11-27-17/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H,23,29)/t12-/m0/s1
InChIKeyLWTADUHZHJFXTE-LBPRGKRZSA-N
XLogP3.36
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4246512
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-1H-quinazoline-7-carboxamide
CID 4164766
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
N-[(2R)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032853
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194139
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5055394
3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 3250404
methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585661
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55952808
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate
CID 3591261
3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4607987

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 7032858) is 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC[C@H](C)NC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is LWTADUHZHJFXTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-12(2)22-19(25)14-5-6-15-16(9-14)23-21(29)24(20(15)26)10-13-4-7-17-18(8-13)28-11-27-17/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)(H,23,29)/t12-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 7032858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).