N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C18H19BrN2O2S — CID 86880731

IUPACN-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CCNC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C18H19BrN2O2S/c1-11-9-13(19)5-6-14(11)21-17(22)7-8-20-18(23)16-10-12-3-2-4-15(12)24-16/h5-6,9-10H,2-4,7-8H2,1H3,(H,20,23)(H,21,22)
InChIKeyVKILZLLQYHJSIJ-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.07
Rot. Bonds5

About N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 86880731) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID86880731
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CCNC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C18H19BrN2O2S/c1-11-9-13(19)5-6-14(11)21-17(22)7-8-20-18(23)16-10-12-3-2-4-15(12)24-16/h5-6,9-10H,2-4,7-8H2,1H3,(H,20,23)(H,21,22)
InChIKeyVKILZLLQYHJSIJ-UHFFFAOYSA-N
XLogP4.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

N-(5-bromo-2-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62908077
N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2671075
2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-methylphenoxy]acetic acid
CID 119231370
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 27781375
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 62031929
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]carbamoylamino]-N,N-diethylpropanamide
CID 55910513
N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 27781556
N-[[4-(butanoylamino)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 87001399
N-[3-(dimethylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 86978151
N-(2-oxopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 64997058
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopentene-1-carboxamide
CID 71918952

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 86880731) is N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is Cc1cc(Br)ccc1NC(=O)CCNC(=O)c1cc2c(s1)CCC2.
What is the InChIKey of N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is VKILZLLQYHJSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-11-9-13(19)5-6-14(11)21-17(22)7-8-20-18(23)16-10-12-3-2-4-15(12)24-16/h5-6,9-10H,2-4,7-8H2,1H3,(H,20,23)(H,21,22).
What are the key properties of N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 407.33 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 86880731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).