2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid

C23H29N3O3S — CID 139404136

IUPAC2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc(NC4CNC4)cc3)c2C(=O)O)C(C)(C)C1
InChIInChI=1S/C23H29N3O3S/c1-22(2)9-16-17(21(28)29)20(30-18(16)23(3,4)12-22)26-19(27)13-5-7-14(8-6-13)25-15-10-24-11-15/h5-8,15,24-25H,9-12H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyPQSRMGPGNBQPRV-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.33
Rot. Bonds5

About 2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid

2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid (PubChem CID 139404136) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid
PubChem CID139404136
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc(NC4CNC4)cc3)c2C(=O)O)C(C)(C)C1
InChIInChI=1S/C23H29N3O3S/c1-22(2)9-16-17(21(28)29)20(30-18(16)23(3,4)12-22)26-19(27)13-5-7-14(8-6-13)25-15-10-24-11-15/h5-8,15,24-25H,9-12H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyPQSRMGPGNBQPRV-UHFFFAOYSA-N
XLogP4.33
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

ethyl 5,5,7,7-tetramethyl-2-[[4-(oxan-4-yl)benzoyl]amino]-4,6-dihydro-1-benzothiophene-3-carboxylate
CID 139391472
5,5,7,7-tetramethyl-2-(1H-pyrazole-5-carbonylamino)-4H-thieno[2,3-c]pyran-3-carboxylic acid
CID 139392100
2-amino-N-cyclopropyl-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxamide
CID 115998998
5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid
CID 130399089
6-acetyl-2-[(4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861161
methyl 2-[(4-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 5195126
N-[4,5-dimethyl-3-(piperazine-1-carbonyl)thiophen-2-yl]benzamide
CID 39161677
N-cyclopropyl-4-(pyrrolidin-3-ylamino)benzamide
CID 79724165
N-methyl-4-(pyrrolidin-3-ylamino)benzamide
CID 79723972
2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid
CID 139396783
methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate
CID 3663157
2-[2-(methoxymethyl)phenyl]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid
CID 130398829

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid (CID 139404136) is 2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid is CC1(C)Cc2c(sc(NC(=O)c3ccc(NC4CNC4)cc3)c2C(=O)O)C(C)(C)C1.
What is the InChIKey of 2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is PQSRMGPGNBQPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-22(2)9-16-17(21(28)29)20(30-18(16)23(3,4)12-22)26-19(27)13-5-7-14(8-6-13)25-15-10-24-11-15/h5-8,15,24-25H,9-12H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid?
2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 427.57 g/mol, XLogP of 4.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azetidin-3-ylamino)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 139404136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).