3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one

C24H27NO3S — CID 54732001

IUPAC3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccc(CN)s2)C2CC2)c(=O)o1
InChIInChI=1S/C24H27NO3S/c1-2-16(12-15-6-4-3-5-7-15)20-13-19(26)23(24(27)28-20)22(17-8-9-17)21-11-10-18(14-25)29-21/h3-7,10-11,13,16-17,22,26H,2,8-9,12,14,25H2,1H3
InChIKeyBWVREOIKRYMDAM-UHFFFAOYSA-N
MW409.55 g/mol
LogP5.14
Rot. Bonds8

About 3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one

3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one (PubChem CID 54732001) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one.

Molecular Properties

Compound Name3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
PubChem CID54732001
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Name3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccc(CN)s2)C2CC2)c(=O)o1
InChIInChI=1S/C24H27NO3S/c1-2-16(12-15-6-4-3-5-7-15)20-13-19(26)23(24(27)28-20)22(17-8-9-17)21-11-10-18(14-25)29-21/h3-7,10-11,13,16-17,22,26H,2,8-9,12,14,25H2,1H3
InChIKeyBWVREOIKRYMDAM-UHFFFAOYSA-N
XLogP5.14
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54729683
ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate
CID 54733233
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one
CID 70092378
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720598
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
CID 57105863
3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one
CID 54726756
6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720648
4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide
CID 54693185
3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
CID 67811487
1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea
CID 67809602
6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
CID 54734856
6-[1-(2-cyclopropylcyclopropyl)propan-2-yl]-3-(1,3-diphenylpropan-2-yl)-4-hydroxypyran-2-one
CID 150123426

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
The IUPAC name of 3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one (CID 54732001) is 3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one.
What is the SMILES notation for 3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
The canonical SMILES for 3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one is CCC(Cc1ccccc1)c1cc(O)c(C(c2ccc(CN)s2)C2CC2)c(=O)o1.
What is the InChIKey of 3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
The InChIKey is BWVREOIKRYMDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-2-16(12-15-6-4-3-5-7-15)20-13-19(26)23(24(27)28-20)22(17-8-9-17)21-11-10-18(14-25)29-21/h3-7,10-11,13,16-17,22,26H,2,8-9,12,14,25H2,1H3.
What are the key properties of 3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one has a molecular weight of 409.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one is sourced from PubChem (CID 54732001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).