propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C18H25NO4S — CID 7405110

IUPACpropan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)[C@H]2CCCO2)sc2c1CCCCC2
InChIInChI=1S/C18H25NO4S/c1-11(2)23-18(21)15-12-7-4-3-5-9-14(12)24-17(15)19-16(20)13-8-6-10-22-13/h11,13H,3-10H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyUKHYJVXDHGOCSS-CYBMUJFWSA-N
MW351.47 g/mol
LogP3.70
Rot. Bonds4

About propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 7405110) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID7405110
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Namepropan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)[C@H]2CCCO2)sc2c1CCCCC2
InChIInChI=1S/C18H25NO4S/c1-11(2)23-18(21)15-12-7-4-3-5-9-14(12)24-17(15)19-16(20)13-8-6-10-22-13/h11,13H,3-10H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyUKHYJVXDHGOCSS-CYBMUJFWSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659
propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751
(2R)-N-[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
CID 42546248
(1R,2S,3R,4S)-3-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706305
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
(2R)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)oxolane-2-carboxamide
CID 903158
(1R,2R,3S,4R)-3-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124719649
methyl (6R)-6-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 704113
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide
CID 673629
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
(E)-4-oxo-4-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]but-2-enoic acid
CID 903698

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 7405110) is propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)[C@H]2CCCO2)sc2c1CCCCC2.
What is the InChIKey of propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is UKHYJVXDHGOCSS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-11(2)23-18(21)15-12-7-4-3-5-9-14(12)24-17(15)19-16(20)13-8-6-10-22-13/h11,13H,3-10H2,1-2H3,(H,19,20)/t13-/m1/s1.
What are the key properties of propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 7405110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).