propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H25N3O3S — CID 155533032

IUPACpropan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCC2
InChIInChI=1S/C17H25N3O3S/c1-11(2)23-16(21)14-12-5-4-6-13(12)24-15(14)18-17(22)20-9-7-19(3)8-10-20/h11H,4-10H2,1-3H3,(H,18,22)
InChIKeyYJUXXUULBYTNSK-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.58
Rot. Bonds3

About propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 155533032) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID155533032
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Namepropan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCC2
InChIInChI=1S/C17H25N3O3S/c1-11(2)23-16(21)14-12-5-4-6-13(12)24-15(14)18-17(22)20-9-7-19(3)8-10-20/h11H,4-10H2,1-3H3,(H,18,22)
InChIKeyYJUXXUULBYTNSK-UHFFFAOYSA-N
XLogP2.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 155533032) is propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCC2.
What is the InChIKey of propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is YJUXXUULBYTNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-11(2)23-16(21)14-12-5-4-6-13(12)24-15(14)18-17(22)20-9-7-19(3)8-10-20/h11H,4-10H2,1-3H3,(H,18,22).
What are the key properties of propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 155533032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).