N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide

C28H32N2O6S2 — CID 19119150

IUPACN-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide
SMILESCc1cccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC3CCS(=O)(=O)C3)CCC(C(C)(C)C)C4)oc12
InChIInChI=1S/C28H32N2O6S2/c1-15-6-5-7-18-20(31)13-21(36-24(15)18)25(32)30-27-23(26(33)29-17-10-11-38(34,35)14-17)19-9-8-16(28(2,3)4)12-22(19)37-27/h5-7,13,16-17H,8-12,14H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyDRQVBEHWUYODJV-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.48
Rot. Bonds4

About N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide

N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide (PubChem CID 19119150) has the molecular formula C28H32N2O6S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide
PubChem CID19119150
Molecular FormulaC28H32N2O6S2
Molecular Weight556.71 g/mol
Exact Mass556.17
IUPAC NameN-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide
SMILESCc1cccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC3CCS(=O)(=O)C3)CCC(C(C)(C)C)C4)oc12
InChIInChI=1S/C28H32N2O6S2/c1-15-6-5-7-18-20(31)13-21(36-24(15)18)25(32)30-27-23(26(33)29-17-10-11-38(34,35)14-17)19-9-8-16(28(2,3)4)12-22(19)37-27/h5-7,13,16-17H,8-12,14H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyDRQVBEHWUYODJV-UHFFFAOYSA-N
XLogP4.48
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide with MolForge

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Related Compounds

6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817666
(6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2010762
(6R)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2010763
6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817716
6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817704
N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119884
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41035451
6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817737
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7283109
N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 6554459
N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119128
2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40783034

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide (CID 19119150) is N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide is Cc1cccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC3CCS(=O)(=O)C3)CCC(C(C)(C)C)C4)oc12.
What is the InChIKey of N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide?
The InChIKey is DRQVBEHWUYODJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S2/c1-15-6-5-7-18-20(31)13-21(36-24(15)18)25(32)30-27-23(26(33)29-17-10-11-38(34,35)14-17)19-9-8-16(28(2,3)4)12-22(19)37-27/h5-7,13,16-17H,8-12,14H2,1-4H3,(H,29,33)(H,30,32).
What are the key properties of N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide?
N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 19119150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).