2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde

C11H15NOS — CID 143029616

IUPAC2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde
SMILESCNc1sc2c(c1C=O)CCCCC2
InChIInChI=1S/C11H15NOS/c1-12-11-9(7-13)8-5-3-2-4-6-10(8)14-11/h7,12H,2-6H2,1H3
InChIKeySMCSLDXVVSCUGZ-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.87
Rot. Bonds2

About 2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde

2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde (PubChem CID 143029616) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde
PubChem CID143029616
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde
SMILESCNc1sc2c(c1C=O)CCCCC2
InChIInChI=1S/C11H15NOS/c1-12-11-9(7-13)8-5-3-2-4-6-10(8)14-11/h7,12H,2-6H2,1H3
InChIKeySMCSLDXVVSCUGZ-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;N-(3-formyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N'-methylmethanimidamide
CID 143287437
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 833794
tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 138564981
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 23739611
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-nitrophenoxy)acetamide
CID 143287309
3-bromo-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbaldehyde
CID 71670902
methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23301505
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
2-(methanesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 35274190
propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751
3-ethenyl-N-(3-methylpent-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 146284458
N,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine;formaldehyde;N'-methylethane-1,2-diamine;(4Z,7Z)-nona-4,7-dienal
CID 143029409

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde?
The IUPAC name of 2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde (CID 143029616) is 2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde.
What is the SMILES notation for 2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde?
The canonical SMILES for 2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde is CNc1sc2c(c1C=O)CCCCC2.
What is the InChIKey of 2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde?
The InChIKey is SMCSLDXVVSCUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-12-11-9(7-13)8-5-3-2-4-6-10(8)14-11/h7,12H,2-6H2,1H3.
What are the key properties of 2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde?
2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde has a molecular weight of 209.31 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde is sourced from PubChem (CID 143029616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).