N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide

C24H30N4O3S — CID 16555024

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide
SMILESCCN(CCC(=O)Nc1sc2c(c1C#N)CCCCC2)CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C24H30N4O3S/c1-3-28(16-23(30)26-17-9-11-18(31-2)12-10-17)14-13-22(29)27-24-20(15-25)19-7-5-4-6-8-21(19)32-24/h9-12H,3-8,13-14,16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyDVBJWPQVAIEMOJ-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.19
Rot. Bonds9

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide (PubChem CID 16555024) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide
PubChem CID16555024
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide
SMILESCCN(CCC(=O)Nc1sc2c(c1C#N)CCCCC2)CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C24H30N4O3S/c1-3-28(16-23(30)26-17-9-11-18(31-2)12-10-17)14-13-22(29)27-24-20(15-25)19-7-5-4-6-8-21(19)32-24/h9-12H,3-8,13-14,16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyDVBJWPQVAIEMOJ-UHFFFAOYSA-N
XLogP4.19
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide
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CID 27202437
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CID 110906770
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CID 8799132

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide (CID 16555024) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide is CCN(CCC(=O)Nc1sc2c(c1C#N)CCCCC2)CC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide?
The InChIKey is DVBJWPQVAIEMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-3-28(16-23(30)26-17-9-11-18(31-2)12-10-17)14-13-22(29)27-24-20(15-25)19-7-5-4-6-8-21(19)32-24/h9-12H,3-8,13-14,16H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide has a molecular weight of 454.60 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 16555024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).