(1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

C19H15N3O4S — CID 98312051

IUPAC(1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESC[C@@]12N=c3s/c(=C\c4ccco4)c(=O)n3[C@H](c3ccccc3O1)[C@@H]2C(N)=O
InChIInChI=1S/C19H15N3O4S/c1-19-14(16(20)23)15(11-6-2-3-7-12(11)26-19)22-17(24)13(27-18(22)21-19)9-10-5-4-8-25-10/h2-9,14-15H,1H3,(H2,20,23)/b13-9-/t14-,15-,19-/m1/s1
InChIKeyBWUUVSVHEFXEOT-UACOUSAMSA-N
MW381.41 g/mol
LogP0.76
Rot. Bonds2

About (1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

(1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (PubChem CID 98312051) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is (1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

Molecular Properties

Compound Name(1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
PubChem CID98312051
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name(1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESC[C@@]12N=c3s/c(=C\c4ccco4)c(=O)n3[C@H](c3ccccc3O1)[C@@H]2C(N)=O
InChIInChI=1S/C19H15N3O4S/c1-19-14(16(20)23)15(11-6-2-3-7-12(11)26-19)22-17(24)13(27-18(22)21-19)9-10-5-4-8-25-10/h2-9,14-15H,1H3,(H2,20,23)/b13-9-/t14-,15-,19-/m1/s1
InChIKeyBWUUVSVHEFXEOT-UACOUSAMSA-N
XLogP0.76
TPSA99.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide with MolForge

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Related Compounds

(1R,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 98772208
(13Z)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 53491304
(13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 110211084
13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 71831007
(1R,9S,13Z,16R)-16-acetyl-13-benzylidene-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98149127
ethyl (1S,9R,13E,16R)-9-methyl-13-[(5-methylfuran-2-yl)methylidene]-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98669706
methyl (1R,9S,13Z,16R)-9-methyl-13-[(5-methylfuran-2-yl)methylidene]-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98149119
(1R,9R,13Z,16S)-16-acetyl-13-[(2-methoxyphenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 25277994
(1R,9S,13Z,16R)-16-acetyl-9-methyl-13-(1H-pyrrol-2-ylmethylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98206717
(1R,9R,13Z,16R)-16-acetyl-13-[(2-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 25277987
(1R,9S,13E,16R)-16-acetyl-13-[(2-chlorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98474494
(1S,9R,13Z,16R)-16-acetyl-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98399328

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The IUPAC name of (1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (CID 98312051) is (1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.
What is the SMILES notation for (1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The canonical SMILES for (1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is C[C@@]12N=c3s/c(=C\c4ccco4)c(=O)n3[C@H](c3ccccc3O1)[C@@H]2C(N)=O.
What is the InChIKey of (1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The InChIKey is BWUUVSVHEFXEOT-UACOUSAMSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-19-14(16(20)23)15(11-6-2-3-7-12(11)26-19)22-17(24)13(27-18(22)21-19)9-10-5-4-8-25-10/h2-9,14-15H,1H3,(H2,20,23)/b13-9-/t14-,15-,19-/m1/s1.
What are the key properties of (1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
(1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is sourced from PubChem (CID 98312051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).