methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C14H12BrNO3S2 — CID 1246977

IUPACmethyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCC2
InChIInChI=1S/C14H12BrNO3S2/c1-19-14(18)11-7-3-2-4-8(7)21-13(11)16-12(17)9-5-6-10(15)20-9/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyZDVVDPVIAGPVID-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.10
Rot. Bonds3

About methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1246977) has the molecular formula C14H12BrNO3S2 and a molecular weight of 386.29 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1246977
Molecular FormulaC14H12BrNO3S2
Molecular Weight386.29 g/mol
Exact Mass384.94
IUPAC Namemethyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCC2
InChIInChI=1S/C14H12BrNO3S2/c1-19-14(18)11-7-3-2-4-8(7)21-13(11)16-12(17)9-5-6-10(15)20-9/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyZDVVDPVIAGPVID-UHFFFAOYSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

2-[(5-bromothiophene-2-carbonyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7474997
ethyl 2-[(5-bromothiophene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3360440
2-[(5-bromothiophene-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4061766
methyl 2-[(2-bromofuran-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 106852854
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 86998485
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55759174
methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 103601770
methyl 2-[(2,4,6-trimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718811
5-bromo-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carboxamide
CID 2970338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1246977) is methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCC2.
What is the InChIKey of methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is ZDVVDPVIAGPVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S2/c1-19-14(18)11-7-3-2-4-8(7)21-13(11)16-12(17)9-5-6-10(15)20-9/h5-6H,2-4H2,1H3,(H,16,17).
What are the key properties of methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1246977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).