(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine

C29H26ClN7OS — CID 135300056

IUPAC(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](Cc2nnc(C(C)C)o2)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1ccccn1)c2C
InChIInChI=1S/C29H26ClN7OS/c1-16(2)28-36-35-24(38-28)15-22-27(32)37(18(4)31)29-25(26(34-22)19-8-10-20(30)11-9-19)17(3)23(39-29)13-12-21-7-5-6-14-33-21/h5-11,14,16,22,31-32H,15H2,1-4H3/b31-18+,32-27+/t22-/m0/s1
InChIKeyNBOFQHMSIKMKAO-QTRCOYNESA-N
MW556.10 g/mol
LogP6.25
Rot. Bonds4

About (3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine

(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine (PubChem CID 135300056) has the molecular formula C29H26ClN7OS and a molecular weight of 556.10 g/mol. Its IUPAC name is (3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine.

Molecular Properties

Compound Name(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine
PubChem CID135300056
Molecular FormulaC29H26ClN7OS
Molecular Weight556.10 g/mol
Exact Mass555.16
IUPAC Name(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](Cc2nnc(C(C)C)o2)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1ccccn1)c2C
InChIInChI=1S/C29H26ClN7OS/c1-16(2)28-36-35-24(38-28)15-22-27(32)37(18(4)31)29-25(26(34-22)19-8-10-20(30)11-9-19)17(3)23(39-29)13-12-21-7-5-6-14-33-21/h5-11,14,16,22,31-32H,15H2,1-4H3/b31-18+,32-27+/t22-/m0/s1
InChIKeyNBOFQHMSIKMKAO-QTRCOYNESA-N
XLogP6.25
TPSA115.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.10
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine?
The IUPAC name of (3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine (CID 135300056) is (3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine.
What is the SMILES notation for (3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine?
The canonical SMILES for (3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine is [H]/N=C(\C)N1/C(=N/[H])[C@H](Cc2nnc(C(C)C)o2)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1ccccn1)c2C.
What is the InChIKey of (3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine?
The InChIKey is NBOFQHMSIKMKAO-QTRCOYNESA-N. The full InChI is InChI=1S/C29H26ClN7OS/c1-16(2)28-36-35-24(38-28)15-22-27(32)37(18(4)31)29-25(26(34-22)19-8-10-20(30)11-9-19)17(3)23(39-29)13-12-21-7-5-6-14-33-21/h5-11,14,16,22,31-32H,15H2,1-4H3/b31-18+,32-27+/t22-/m0/s1.
What are the key properties of (3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine?
(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine has a molecular weight of 556.10 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine is sourced from PubChem (CID 135300056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).