[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium

C21H26N3O2S+ — CID 2698257

IUPAC[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIInChI=1S/C21H25N3O2S/c1-24(13-15-7-6-8-16(11-15)26-2)14-20(25)23-21-18(12-22)17-9-4-3-5-10-19(17)27-21/h6-8,11H,3-5,9-10,13-14H2,1-2H3,(H,23,25)/p+1
InChIKeyRDZFNBPBHQFOEW-UHFFFAOYSA-O
MW384.53 g/mol
LogP2.55
Rot. Bonds6

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium (PubChem CID 2698257) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
PubChem CID2698257
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIInChI=1S/C21H25N3O2S/c1-24(13-15-7-6-8-16(11-15)26-2)14-20(25)23-21-18(12-22)17-9-4-3-5-10-19(17)27-21/h6-8,11H,3-5,9-10,13-14H2,1-2H3,(H,23,25)/p+1
InChIKeyRDZFNBPBHQFOEW-UHFFFAOYSA-O
XLogP2.55
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798780
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methoxybenzamide
CID 962467
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028873
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909089
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6213404
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9288142
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907459
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023775
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide
CID 9054098
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2,4-dimethoxybenzamide
CID 5176968
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 27082810
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730590

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium (CID 2698257) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium is COc1cccc(C[NH+](C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)c1.
What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is RDZFNBPBHQFOEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-24(13-15-7-6-8-16(11-15)26-2)14-20(25)23-21-18(12-22)17-9-4-3-5-10-19(17)27-21/h6-8,11H,3-5,9-10,13-14H2,1-2H3,(H,23,25)/p+1.
What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 384.53 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 2698257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).