3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one

C11H16ClNOS — CID 57015588

IUPAC3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one
SMILESCCC(C)NCCC(=O)c1cc(Cl)cs1
InChIInChI=1S/C11H16ClNOS/c1-3-8(2)13-5-4-10(14)11-6-9(12)7-15-11/h6-8,13H,3-5H2,1-2H3
InChIKeyYYFJJHUAGCACQR-UHFFFAOYSA-N
MW245.77 g/mol
LogP3.36
Rot. Bonds6

About 3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one

3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one (PubChem CID 57015588) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one
PubChem CID57015588
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one
SMILESCCC(C)NCCC(=O)c1cc(Cl)cs1
InChIInChI=1S/C11H16ClNOS/c1-3-8(2)13-5-4-10(14)11-6-9(12)7-15-11/h6-8,13H,3-5H2,1-2H3
InChIKeyYYFJJHUAGCACQR-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one?
The IUPAC name of 3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one (CID 57015588) is 3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one is CCC(C)NCCC(=O)c1cc(Cl)cs1.
What is the InChIKey of 3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one?
The InChIKey is YYFJJHUAGCACQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-3-8(2)13-5-4-10(14)11-6-9(12)7-15-11/h6-8,13H,3-5H2,1-2H3.
What are the key properties of 3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one?
3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one has a molecular weight of 245.77 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-1-(4-chlorothiophen-2-yl)propan-1-one is sourced from PubChem (CID 57015588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).