N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C15H21N3O2S — CID 77038794

IUPACN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESNC(=NO)C(NC(=O)c1cc2c(s1)CCCCC2)C1CC1
InChIInChI=1S/C15H21N3O2S/c16-14(18-20)13(9-6-7-9)17-15(19)12-8-10-4-2-1-3-5-11(10)21-12/h8-9,13,20H,1-7H2,(H2,16,18)(H,17,19)
InChIKeyGHKHWXMQTUXVGY-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.27
Rot. Bonds4

About N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 77038794) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID77038794
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESNC(=NO)C(NC(=O)c1cc2c(s1)CCCCC2)C1CC1
InChIInChI=1S/C15H21N3O2S/c16-14(18-20)13(9-6-7-9)17-15(19)12-8-10-4-2-1-3-5-11(10)21-12/h8-9,13,20H,1-7H2,(H2,16,18)(H,17,19)
InChIKeyGHKHWXMQTUXVGY-UHFFFAOYSA-N
XLogP2.27
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 77038369
N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 76952994
N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63821600
3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid
CID 81362400
N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 113276054
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-(2-cyclopropyl-2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 63295079
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-(1,3-dihydroxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65312309
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 77038794) is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is NC(=NO)C(NC(=O)c1cc2c(s1)CCCCC2)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is GHKHWXMQTUXVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c16-14(18-20)13(9-6-7-9)17-15(19)12-8-10-4-2-1-3-5-11(10)21-12/h8-9,13,20H,1-7H2,(H2,16,18)(H,17,19).
What are the key properties of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 77038794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).