ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate

C20H25N3O4S2 — CID 123736807

IUPACethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1C(NC(=O)C2Nc3ccccc3S2)SC2CCCCC21
InChIInChI=1S/C20H25N3O4S2/c1-2-27-20(26)23-16(24)15-11-7-3-5-9-13(11)28-18(15)22-17(25)19-21-12-8-4-6-10-14(12)29-19/h4,6,8,10-11,13,15,18-19,21H,2-3,5,7,9H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyUJCAETNELIOWFO-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.17
Rot. Bonds4

About ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate

ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 123736807) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate
PubChem CID123736807
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Nameethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1C(NC(=O)C2Nc3ccccc3S2)SC2CCCCC21
InChIInChI=1S/C20H25N3O4S2/c1-2-27-20(26)23-16(24)15-11-7-3-5-9-13(11)28-18(15)22-17(25)19-21-12-8-4-6-10-14(12)29-19/h4,6,8,10-11,13,15,18-19,21H,2-3,5,7,9H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyUJCAETNELIOWFO-UHFFFAOYSA-N
XLogP3.17
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate (CID 123736807) is ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1C(NC(=O)C2Nc3ccccc3S2)SC2CCCCC21.
What is the InChIKey of ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate?
The InChIKey is UJCAETNELIOWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-2-27-20(26)23-16(24)15-11-7-3-5-9-13(11)28-18(15)22-17(25)19-21-12-8-4-6-10-14(12)29-19/h4,6,8,10-11,13,15,18-19,21H,2-3,5,7,9H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate?
ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 123736807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).