1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea

C27H35N5O5S — CID 67316762

IUPAC1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1sc2c(OC)cccc2c1C(=O)C1CNCCC12N=C(COC1CCCCC1)NC2=O
InChIInChI=1S/C27H35N5O5S/c1-3-29-26(35)31-24-21(17-10-7-11-19(36-2)23(17)38-24)22(33)18-14-28-13-12-27(18)25(34)30-20(32-27)15-37-16-8-5-4-6-9-16/h7,10-11,16,18,28H,3-6,8-9,12-15H2,1-2H3,(H2,29,31,35)(H,30,32,34)
InChIKeyVSELCZWADGAKMJ-UHFFFAOYSA-N
MW541.67 g/mol
LogP3.46
Rot. Bonds8

About 1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea

1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea (PubChem CID 67316762) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is 1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea
PubChem CID67316762
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Name1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1sc2c(OC)cccc2c1C(=O)C1CNCCC12N=C(COC1CCCCC1)NC2=O
InChIInChI=1S/C27H35N5O5S/c1-3-29-26(35)31-24-21(17-10-7-11-19(36-2)23(17)38-24)22(33)18-14-28-13-12-27(18)25(34)30-20(32-27)15-37-16-8-5-4-6-9-16/h7,10-11,16,18,28H,3-6,8-9,12-15H2,1-2H3,(H2,29,31,35)(H,30,32,34)
InChIKeyVSELCZWADGAKMJ-UHFFFAOYSA-N
XLogP3.46
TPSA130.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea?
The IUPAC name of 1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea (CID 67316762) is 1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea?
The canonical SMILES for 1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea is CCNC(=O)Nc1sc2c(OC)cccc2c1C(=O)C1CNCCC12N=C(COC1CCCCC1)NC2=O.
What is the InChIKey of 1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea?
The InChIKey is VSELCZWADGAKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-3-29-26(35)31-24-21(17-10-7-11-19(36-2)23(17)38-24)22(33)18-14-28-13-12-27(18)25(34)30-20(32-27)15-37-16-8-5-4-6-9-16/h7,10-11,16,18,28H,3-6,8-9,12-15H2,1-2H3,(H2,29,31,35)(H,30,32,34).
What are the key properties of 1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea?
1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea has a molecular weight of 541.67 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea is sourced from PubChem (CID 67316762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).