3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide

C23H21N3O4S — CID 163989311

IUPAC3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide
SMILESCC1(C)c2cc(C(=O)NC3=CCS(=O)(=O)C3)ccc2C(=O)c2c1[nH]c1cc(N)ccc21
InChIInChI=1S/C23H21N3O4S/c1-23(2)17-9-12(22(28)25-14-7-8-31(29,30)11-14)3-5-15(17)20(27)19-16-6-4-13(24)10-18(16)26-21(19)23/h3-7,9-10,26H,8,11,24H2,1-2H3,(H,25,28)
InChIKeyTZENRXZIFSOOBL-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.66
Rot. Bonds2

About 3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide

3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide (PubChem CID 163989311) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide
PubChem CID163989311
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide
SMILESCC1(C)c2cc(C(=O)NC3=CCS(=O)(=O)C3)ccc2C(=O)c2c1[nH]c1cc(N)ccc21
InChIInChI=1S/C23H21N3O4S/c1-23(2)17-9-12(22(28)25-14-7-8-31(29,30)11-14)3-5-15(17)20(27)19-16-6-4-13(24)10-18(16)26-21(19)23/h3-7,9-10,26H,8,11,24H2,1-2H3,(H,25,28)
InChIKeyTZENRXZIFSOOBL-UHFFFAOYSA-N
XLogP2.66
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxylic acid
CID 70193767
3-amino-6,6-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-benzo[b]carbazol-11-one
CID 70194279
3-amino-6,6-dimethyl-8-piperidin-4-yloxy-5H-benzo[b]carbazol-11-one
CID 70193222
ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate
CID 70194810
N-(2-aminoethyl)-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide
CID 66834421
3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 70196121
tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate
CID 70195542
3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 67150011
4-(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-N,N-dimethylpiperidine-1-sulfonamide
CID 70195507
3-amino-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 67127731
8-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 141282919
3-amino-8-methoxy-6,6-dimethyl-9-(1-propan-2-ylpiperidin-4-yl)-5H-benzo[b]carbazol-11-one
CID 70195798

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide?
The IUPAC name of 3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide (CID 163989311) is 3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide?
The canonical SMILES for 3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide is CC1(C)c2cc(C(=O)NC3=CCS(=O)(=O)C3)ccc2C(=O)c2c1[nH]c1cc(N)ccc21.
What is the InChIKey of 3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide?
The InChIKey is TZENRXZIFSOOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-23(2)17-9-12(22(28)25-14-7-8-31(29,30)11-14)3-5-15(17)20(27)19-16-6-4-13(24)10-18(16)26-21(19)23/h3-7,9-10,26H,8,11,24H2,1-2H3,(H,25,28).
What are the key properties of 3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide?
3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide is sourced from PubChem (CID 163989311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).