methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate

C16H18N2O4S — CID 1245066

IUPACmethyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
SMILESCOC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIInChI=1S/C16H18N2O4S/c1-21-16(20)18-15-13(11-6-2-3-7-12(11)23-15)14(19)17-9-10-5-4-8-22-10/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,19)(H,18,20)
InChIKeyBQKNJQFCUMBCLJ-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.33
Rot. Bonds4

About methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate

methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate (PubChem CID 1245066) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
PubChem CID1245066
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
SMILESCOC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIInChI=1S/C16H18N2O4S/c1-21-16(20)18-15-13(11-6-2-3-7-12(11)23-15)14(19)17-9-10-5-4-8-22-10/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,19)(H,18,20)
InChIKeyBQKNJQFCUMBCLJ-UHFFFAOYSA-N
XLogP3.33
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
The IUPAC name of methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate (CID 1245066) is methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
The canonical SMILES for methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate is COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2.
What is the InChIKey of methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
The InChIKey is BQKNJQFCUMBCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-21-16(20)18-15-13(11-6-2-3-7-12(11)23-15)14(19)17-9-10-5-4-8-22-10/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,19)(H,18,20).
What are the key properties of methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate has a molecular weight of 334.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 1245066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).