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

C16H22N2O4S — CID 2970970

IUPACmethyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
SMILESCOC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)C2
InChIInChI=1S/C16H22N2O4S/c1-10-3-4-11-12(9-10)23-14(17-16(20)21-2)13(11)15(19)18-5-7-22-8-6-18/h10H,3-9H2,1-2H3,(H,17,20)
InChIKeyRNKADNQRJQTQQF-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.52
Rot. Bonds2

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

methyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate (PubChem CID 2970970) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
PubChem CID2970970
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Namemethyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
SMILESCOC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)C2
InChIInChI=1S/C16H22N2O4S/c1-10-3-4-11-12(9-10)23-14(17-16(20)21-2)13(11)15(19)18-5-7-22-8-6-18/h10H,3-9H2,1-2H3,(H,17,20)
InChIKeyRNKADNQRJQTQQF-UHFFFAOYSA-N
XLogP2.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
The IUPAC name of methyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate (CID 2970970) is methyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
The canonical SMILES for methyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate is COC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)C2.
What is the InChIKey of methyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
The InChIKey is RNKADNQRJQTQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-10-3-4-11-12(9-10)23-14(17-16(20)21-2)13(11)15(19)18-5-7-22-8-6-18/h10H,3-9H2,1-2H3,(H,17,20).
What are the key properties of methyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate?
methyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate has a molecular weight of 338.43 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 2970970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).