1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one

C14H21NO3S2 — CID 164632877

IUPAC1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CC[C@H](C)S(=O)(=O)CC2)s1
InChIInChI=1S/C14H21NO3S2/c1-11-3-4-13(19-11)5-6-14(16)15-8-7-12(2)20(17,18)10-9-15/h3-4,12H,5-10H2,1-2H3/t12-/m0/s1
InChIKeySRLPBRURIQNYJM-LBPRGKRZSA-N
MW315.46 g/mol
LogP2.02
Rot. Bonds3

About 1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one

1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one (PubChem CID 164632877) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one
PubChem CID164632877
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CC[C@H](C)S(=O)(=O)CC2)s1
InChIInChI=1S/C14H21NO3S2/c1-11-3-4-13(19-11)5-6-14(16)15-8-7-12(2)20(17,18)10-9-15/h3-4,12H,5-10H2,1-2H3/t12-/m0/s1
InChIKeySRLPBRURIQNYJM-LBPRGKRZSA-N
XLogP2.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one with MolForge

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Related Compounds

1-(Methylsulfonyl)-4-(2-thienylacetyl)piperazine
CID 1246104
1-(4-Methylpiperazin-1-yl)-4-(thiophen-2-yl)butan-1-one
CID 60634783
N-butyl-N-ethyl-2-(2-thienyl)acetamide
CID 2166904
2-Thiopheneacetamide, N,N-dibutyl-
CID 532844
3-(5-chlorothiophen-2-yl)-N-cyclopropyl-N-(1-methylsulfonylpropan-2-yl)propanamide
CID 53611359
[1-[4-(5-Methylthiophen-2-yl)butanoyl]piperidin-3-yl]methanesulfonamide
CID 71860734
[1-[4-(5-Methylthiophen-2-yl)butanoyl]piperidin-4-yl]methanesulfonamide
CID 71860765
1-[7-(Thiophen-2-yl)-1,4-thiazepan-4-yl]ethan-1-one
CID 90632626
4-Cyclopropanecarbonyl-7-(thiophen-2-yl)-1,4-thiazepane
CID 90632636
Cyclopentyl(7-(thiophen-2-yl)-1,4-thiazepan-4-yl)methanone
CID 90632637
1-Pyrrolidin-1-yl-7-thiophen-2-ylheptan-1-one
CID 155523085
Ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 155549741

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one (CID 164632877) is 1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one is Cc1ccc(CCC(=O)N2CC[C@H](C)S(=O)(=O)CC2)s1.
What is the InChIKey of 1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one?
The InChIKey is SRLPBRURIQNYJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-11-3-4-13(19-11)5-6-14(16)15-8-7-12(2)20(17,18)10-9-15/h3-4,12H,5-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one?
1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one has a molecular weight of 315.46 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 164632877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).