ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate

C24H29NO6S — CID 97264936

IUPACethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H]2CCOC(C)(C)C2)sc2c1-c1cc(OC)c(OC)cc1C2
InChIInChI=1S/C24H29NO6S/c1-6-30-23(27)20-19-15-11-17(29-5)16(28-4)9-14(15)10-18(19)32-22(20)25-21(26)13-7-8-31-24(2,3)12-13/h9,11,13H,6-8,10,12H2,1-5H3,(H,25,26)/t13-/m0/s1
InChIKeyVSMXDQBQIHPXKI-ZDUSSCGKSA-N
MW459.56 g/mol
LogP4.66
Rot. Bonds6

About ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate

ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate (PubChem CID 97264936) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate
PubChem CID97264936
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Nameethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H]2CCOC(C)(C)C2)sc2c1-c1cc(OC)c(OC)cc1C2
InChIInChI=1S/C24H29NO6S/c1-6-30-23(27)20-19-15-11-17(29-5)16(28-4)9-14(15)10-18(19)32-22(20)25-21(26)13-7-8-31-24(2,3)12-13/h9,11,13H,6-8,10,12H2,1-5H3,(H,25,26)/t13-/m0/s1
InChIKeyVSMXDQBQIHPXKI-ZDUSSCGKSA-N
XLogP4.66
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate?
The IUPAC name of ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate (CID 97264936) is ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate.
What is the SMILES notation for ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate?
The canonical SMILES for ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate is CCOC(=O)c1c(NC(=O)[C@H]2CCOC(C)(C)C2)sc2c1-c1cc(OC)c(OC)cc1C2.
What is the InChIKey of ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate?
The InChIKey is VSMXDQBQIHPXKI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-6-30-23(27)20-19-15-11-17(29-5)16(28-4)9-14(15)10-18(19)32-22(20)25-21(26)13-7-8-31-24(2,3)12-13/h9,11,13H,6-8,10,12H2,1-5H3,(H,25,26)/t13-/m0/s1.
What are the key properties of ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate?
ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate has a molecular weight of 459.56 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate is sourced from PubChem (CID 97264936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).