N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C13H19NO2S — CID 83030886

IUPACN-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESC[C@H](O)CNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H19NO2S/c1-9(15)8-14-13(16)12-7-10-5-3-2-4-6-11(10)17-12/h7,9,15H,2-6,8H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyDYBPBDOZEMMMKM-VIFPVBQESA-N
MW253.37 g/mol
LogP2.13
Rot. Bonds3

About N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 83030886) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID83030886
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESC[C@H](O)CNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H19NO2S/c1-9(15)8-14-13(16)12-7-10-5-3-2-4-6-11(10)17-12/h7,9,15H,2-6,8H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyDYBPBDOZEMMMKM-VIFPVBQESA-N
XLogP2.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422
N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107300227
N-(4-hydroxy-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 66107982
N-(4-hydroxy-2-methylbutyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 66109055
N-(4-chloro-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 114306086
N-(2-cyclopropyl-2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 63295079
N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66106403
N-[2-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 120832251
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 62665934
methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
N-(2-bromo-4,4-dimethylpentyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 107156476
N-(3-amino-3-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 76952994

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 83030886) is N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is C[C@H](O)CNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is DYBPBDOZEMMMKM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9(15)8-14-13(16)12-7-10-5-3-2-4-6-11(10)17-12/h7,9,15H,2-6,8H2,1H3,(H,14,16)/t9-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 253.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 83030886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).