ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate

C12H17NO3S2 — CID 155549741

IUPACethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCC(c2cccs2)S(=O)CC1
InChIInChI=1S/C12H17NO3S2/c1-2-16-12(14)13-6-5-11(18(15)9-7-13)10-4-3-8-17-10/h3-4,8,11H,2,5-7,9H2,1H3
InChIKeyCWPPMTLFJRBDPE-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.40
Rot. Bonds2

About ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate

ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (PubChem CID 155549741) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
PubChem CID155549741
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Nameethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCC(c2cccs2)S(=O)CC1
InChIInChI=1S/C12H17NO3S2/c1-2-16-12(14)13-6-5-11(18(15)9-7-13)10-4-3-8-17-10/h3-4,8,11H,2,5-7,9H2,1H3
InChIKeyCWPPMTLFJRBDPE-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(Thiophen-2-yl)-1,4-thiazepan-4-yl]ethan-1-one
CID 90632626
Ethyl 7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632758
Methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 155511200
ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 100042081
methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 145714287
1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one
CID 164632877
2,2,2-trifluoroethyl N-methyl-N-(2-thiophen-2-ylethyl)carbamate
CID 79039712
2,2,2-Trifluoroethyl 7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate 1,1-dioxide
CID 119104301
2,2,2-trifluoroethyl (7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 129357820
2,2,2-trifluoroethyl (7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 129357821
7-(5-Bromo-2-thienyl)-4-tert-butoxycarbonylperhydro-1,4-thiazepine
CID 22276386
7-(5-Bromo-2-thienyl)-4-tert-butoxycarbonylperhydro-1,4-thiazepine 1,1-dioxide
CID 22277016

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The IUPAC name of ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (CID 155549741) is ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The canonical SMILES for ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is CCOC(=O)N1CCC(c2cccs2)S(=O)CC1.
What is the InChIKey of ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The InChIKey is CWPPMTLFJRBDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-2-16-12(14)13-6-5-11(18(15)9-7-13)10-4-3-8-17-10/h3-4,8,11H,2,5-7,9H2,1H3.
What are the key properties of ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate has a molecular weight of 287.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 155549741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).