trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate

C22H30NO5S- — CID 11894861

IUPACtrans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C22H31NO5S/c1-22(2,3)12-9-10-15-16(11-12)29-19(17(15)21(27)28-4)23-18(24)13-7-5-6-8-14(13)20(25)26/h12-14H,5-11H2,1-4H3,(H,23,24)(H,25,26)/p-1/t12-,13+,14+/m1/s1
InChIKeyBQUYVTSRZJNFJW-RDBSUJKOSA-M
MW420.55 g/mol
LogP3.18
Rot. Bonds4

About trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate

trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 11894861) has the molecular formula C22H30NO5S- and a molecular weight of 420.55 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID11894861
Molecular FormulaC22H30NO5S-
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC Nametrans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C22H31NO5S/c1-22(2,3)12-9-10-15-16(11-12)29-19(17(15)21(27)28-4)23-18(24)13-7-5-6-8-14(13)20(25)26/h12-14H,5-11H2,1-4H3,(H,23,24)(H,25,26)/p-1/t12-,13+,14+/m1/s1
InChIKeyBQUYVTSRZJNFJW-RDBSUJKOSA-M
XLogP3.18
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6592994
trans-(1S,2S)-2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 2165470
cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27527394
methyl 2-[(2-aminoacetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034070
cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51705941
methyl (6R)-6-tert-butyl-2-[(3,5-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1008730
methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3569265
methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1038085
cis-(1S,2R)-2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40532486
trans-(1R,2R)-2-[[(6S)-3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1270349
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696
methyl 6-tert-butyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862744

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate (CID 11894861) is trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2.
What is the InChIKey of trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is BQUYVTSRZJNFJW-RDBSUJKOSA-M. The full InChI is InChI=1S/C22H31NO5S/c1-22(2,3)12-9-10-15-16(11-12)29-19(17(15)21(27)28-4)23-18(24)13-7-5-6-8-14(13)20(25)26/h12-14H,5-11H2,1-4H3,(H,23,24)(H,25,26)/p-1/t12-,13+,14+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 11894861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).