thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate

C26H18Cl2N4O4S2 — CID 10650964

IUPACthiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate
SMILESO=C(OCc1cccs1)C1=NN(c2ccc(Cl)cc2)[C@H]2S[C@]34COC(=O)C3=NN(c3ccc(Cl)cc3)[C@@H]4[C@@H]12
InChIInChI=1S/C26H18Cl2N4O4S2/c27-14-3-7-16(8-4-14)31-22-19-20(24(33)35-12-18-2-1-11-37-18)29-32(17-9-5-15(28)6-10-17)23(19)38-26(22)13-36-25(34)21(26)30-31/h1-11,19,22-23H,12-13H2/t19-,22-,23+,26-/m1/s1
InChIKeyWXDPXXRCYJXJPU-BLZYYQICSA-N
MW585.49 g/mol
LogP5.20
Rot. Bonds5

About thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate

thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate (PubChem CID 10650964) has the molecular formula C26H18Cl2N4O4S2 and a molecular weight of 585.49 g/mol. Its IUPAC name is thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate
PubChem CID10650964
Molecular FormulaC26H18Cl2N4O4S2
Molecular Weight585.49 g/mol
Exact Mass584.01
IUPAC Namethiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate
SMILESO=C(OCc1cccs1)C1=NN(c2ccc(Cl)cc2)[C@H]2S[C@]34COC(=O)C3=NN(c3ccc(Cl)cc3)[C@@H]4[C@@H]12
InChIInChI=1S/C26H18Cl2N4O4S2/c27-14-3-7-16(8-4-14)31-22-19-20(24(33)35-12-18-2-1-11-37-18)29-32(17-9-5-15(28)6-10-17)23(19)38-26(22)13-36-25(34)21(26)30-31/h1-11,19,22-23H,12-13H2/t19-,22-,23+,26-/m1/s1
InChIKeyWXDPXXRCYJXJPU-BLZYYQICSA-N
XLogP5.20
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate with MolForge

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Related Compounds

thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-methylphenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate
CID 10554550
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89029942
thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate
CID 63840046
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 7215891
thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315274
thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
(4S)-2-amino-4-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1H-imidazol-5-one
CID 95655809
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CID 61233744
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N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-thiophen-2-ylacetamide
CID 7255570
thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62867303
2,3-bis(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 45356708

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate?
The IUPAC name of thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate (CID 10650964) is thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate is O=C(OCc1cccs1)C1=NN(c2ccc(Cl)cc2)[C@H]2S[C@]34COC(=O)C3=NN(c3ccc(Cl)cc3)[C@@H]4[C@@H]12.
What is the InChIKey of thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate?
The InChIKey is WXDPXXRCYJXJPU-BLZYYQICSA-N. The full InChI is InChI=1S/C26H18Cl2N4O4S2/c27-14-3-7-16(8-4-14)31-22-19-20(24(33)35-12-18-2-1-11-37-18)29-32(17-9-5-15(28)6-10-17)23(19)38-26(22)13-36-25(34)21(26)30-31/h1-11,19,22-23H,12-13H2/t19-,22-,23+,26-/m1/s1.
What are the key properties of thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate?
thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate has a molecular weight of 585.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl (1S,3S,7S,8R)-4,9-bis(4-chlorophenyl)-12-oxo-13-oxa-2-thia-4,5,9,10-tetrazatetracyclo[6.6.0.01,11.03,7]tetradeca-5,10-diene-6-carboxylate is sourced from PubChem (CID 10650964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).