2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide

C16H16N2OS — CID 43367263

IUPAC2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide
SMILESNc1sc2c(c1C(=O)NC1CC1)-c1ccccc1CC2
InChIInChI=1S/C16H16N2OS/c17-15-14(16(19)18-10-6-7-10)13-11-4-2-1-3-9(11)5-8-12(13)20-15/h1-4,10H,5-8,17H2,(H,18,19)
InChIKeyYXKMOUKDBKMHQV-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.99
Rot. Bonds2

About 2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide

2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide (PubChem CID 43367263) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide
PubChem CID43367263
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide
SMILESNc1sc2c(c1C(=O)NC1CC1)-c1ccccc1CC2
InChIInChI=1S/C16H16N2OS/c17-15-14(16(19)18-10-6-7-10)13-11-4-2-1-3-9(11)5-8-12(13)20-15/h1-4,10H,5-8,17H2,(H,18,19)
InChIKeyYXKMOUKDBKMHQV-UHFFFAOYSA-N
XLogP2.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-methyl-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-3-carboxamide
CID 43174781
1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone
CID 65354731
2-amino-4H-indeno[2,1-b]thiophene-1-carbohydrazide;ethane
CID 145125122
N-(4-aminocyclohexyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;hydrochloride
CID 119475848
2-amino-N-cyclopropyl-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
CID 79864013
2-amino-N-cyclohexyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 843789
N-[1-(furan-3-carbonyl)piperidin-4-yl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 38214359
N-cyclopropyl-15,16-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,10,12,14(17)-heptaene-11-carboxamide
CID 10214961
4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide
CID 134042293
N-cyclopentyl-9H-fluorene-2-carboxamide
CID 39896867
N-cyclohexyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 22427633
3-amino-N-cyclopropyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxamide
CID 103382534

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide?
The IUPAC name of 2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide (CID 43367263) is 2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide.
What is the SMILES notation for 2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide?
The canonical SMILES for 2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide is Nc1sc2c(c1C(=O)NC1CC1)-c1ccccc1CC2.
What is the InChIKey of 2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide?
The InChIKey is YXKMOUKDBKMHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c17-15-14(16(19)18-10-6-7-10)13-11-4-2-1-3-9(11)5-8-12(13)20-15/h1-4,10H,5-8,17H2,(H,18,19).
What are the key properties of 2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide?
2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide has a molecular weight of 284.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclopropyl-4,5-dihydrobenzo[e][1]benzothiole-1-carboxamide is sourced from PubChem (CID 43367263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).