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

C23H26N4O4S — CID 4246512

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1
InChIInChI=1S/C23H26N4O4S/c1-3-26(4-2)10-9-24-21(28)16-6-7-17-18(12-16)25-23(32)27(22(17)29)13-15-5-8-19-20(11-15)31-14-30-19/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,24,28)(H,25,32)
InChIKeyYIUOKJOKDAPFRO-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.91
Rot. Bonds8

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

3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4246512) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4246512
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1
InChIInChI=1S/C23H26N4O4S/c1-3-26(4-2)10-9-24-21(28)16-6-7-17-18(12-16)25-23(32)27(22(17)29)13-15-5-8-19-20(11-15)31-14-30-19/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,24,28)(H,25,32)
InChIKeyYIUOKJOKDAPFRO-UHFFFAOYSA-N
XLogP2.91
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032858
N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5078345
3-[(2-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194144
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
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-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194139
3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4597377
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4218212
N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 5079343
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 45107037
methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585661

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4246512) is 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCN(CC)CCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is YIUOKJOKDAPFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-3-26(4-2)10-9-24-21(28)16-6-7-17-18(12-16)25-23(32)27(22(17)29)13-15-5-8-19-20(11-15)31-14-30-19/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H,24,28)(H,25,32).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4246512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).