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

C28H24N4O4S2 — CID 10554550

IUPACthiophen-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
SMILESCc1ccc(N2N=C(C(=O)OCc3cccs3)[C@H]3[C@@H]2S[C@]24COC(=O)C2=NN(c2ccc(C)cc2)[C@H]34)cc1
InChIInChI=1S/C28H24N4O4S2/c1-16-5-9-18(10-6-16)31-24-21-22(26(33)35-14-20-4-3-13-37-20)29-32(19-11-7-17(2)8-12-19)25(21)38-28(24)15-36-27(34)23(28)30-31/h3-13,21,24-25H,14-15H2,1-2H3/t21-,24-,25+,28-/m1/s1
InChIKeyBLBHTUWFNVAORU-DAHKTCFSSA-N
MW544.66 g/mol
LogP4.51
Rot. Bonds5

About 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

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 (PubChem CID 10554550) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namethiophen-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
PubChem CID10554550
Molecular FormulaC28H24N4O4S2
Molecular Weight544.66 g/mol
Exact Mass544.12
IUPAC Namethiophen-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
SMILESCc1ccc(N2N=C(C(=O)OCc3cccs3)[C@H]3[C@@H]2S[C@]24COC(=O)C2=NN(c2ccc(C)cc2)[C@H]34)cc1
InChIInChI=1S/C28H24N4O4S2/c1-16-5-9-18(10-6-16)31-24-21-22(26(33)35-14-20-4-3-13-37-20)29-32(19-11-7-17(2)8-12-19)25(21)38-28(24)15-36-27(34)23(28)30-31/h3-13,21,24-25H,14-15H2,1-2H3/t21-,24-,25+,28-/m1/s1
InChIKeyBLBHTUWFNVAORU-DAHKTCFSSA-N
XLogP4.51
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315274
thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
(4S)-2-amino-4-(4-methylphenyl)-4-(thiophen-2-ylmethyl)-1H-imidazol-5-one
CID 95655308
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7392048
thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate
CID 63840046
thiophen-2-ylmethyl 3-(4-methylanilino)propanoate
CID 60717468
thiophen-2-ylmethyl (1S,11R)-6,10-bis(4-nitrophenyl)-4-oxo-3-oxa-14-thia-6,7,9,10-tetrazatetracyclo[9.3.0.01,5.05,9]tetradeca-7,12-diene-8-carboxylate
CID 10579560
ethyl (3aR,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530384
1-[2-amino-5-(4-methylphenoxy)phenyl]-3-(thiophen-2-ylmethyl)urea
CID 143443839
ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7367402
thiophen-2-ylmethyl (2Z)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 10518922

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2N=C(C(=O)OCc3cccs3)[C@H]3[C@@H]2S[C@]24COC(=O)C2=NN(c2ccc(C)cc2)[C@H]34)cc1.
What is the InChIKey of 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?
The InChIKey is BLBHTUWFNVAORU-DAHKTCFSSA-N. The full InChI is InChI=1S/C28H24N4O4S2/c1-16-5-9-18(10-6-16)31-24-21-22(26(33)35-14-20-4-3-13-37-20)29-32(19-11-7-17(2)8-12-19)25(21)38-28(24)15-36-27(34)23(28)30-31/h3-13,21,24-25H,14-15H2,1-2H3/t21-,24-,25+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 544.66 g/mol, XLogP of 4.51, 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-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 is sourced from PubChem (CID 10554550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).