(E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid

C31H31Cl3N4O3S2 — CID 163527965

IUPAC(E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4CCN(C5C[C@H]6CCC5C6)C4C3)s2)cc1Cl)C(=O)O
InChIInChI=1S/C31H31Cl3N4O3S2/c1-15(30(40)41)6-21-22(33)9-19(10-23(21)34)28(39)36-31-35-27(26-11-20(32)14-42-26)29(43-31)37-12-18-4-5-38(25(18)13-37)24-8-16-2-3-17(24)7-16/h6,9-11,14,16-18,24-25H,2-5,7-8,12-13H2,1H3,(H,40,41)(H,35,36,39)/b15-6+/t16-,17?,18?,24?,25?/m0/s1
InChIKeyDQKSKLRPDCUSLW-RVDCMVBVSA-N
MW678.11 g/mol
LogP8.27
Rot. Bonds7

About (E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid (PubChem CID 163527965) has the molecular formula C31H31Cl3N4O3S2 and a molecular weight of 678.11 g/mol. Its IUPAC name is (E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
PubChem CID163527965
Molecular FormulaC31H31Cl3N4O3S2
Molecular Weight678.11 g/mol
Exact Mass676.09
IUPAC Name(E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4CCN(C5C[C@H]6CCC5C6)C4C3)s2)cc1Cl)C(=O)O
InChIInChI=1S/C31H31Cl3N4O3S2/c1-15(30(40)41)6-21-22(33)9-19(10-23(21)34)28(39)36-31-35-27(26-11-20(32)14-42-26)29(43-31)37-12-18-4-5-38(25(18)13-37)24-8-16-2-3-17(24)7-16/h6,9-11,14,16-18,24-25H,2-5,7-8,12-13H2,1H3,(H,40,41)(H,35,36,39)/b15-6+/t16-,17?,18?,24?,25?/m0/s1
InChIKeyDQKSKLRPDCUSLW-RVDCMVBVSA-N
XLogP8.27
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.11
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid (CID 163527965) is (E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4CCN(C5C[C@H]6CCC5C6)C4C3)s2)cc1Cl)C(=O)O.
What is the InChIKey of (E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
The InChIKey is DQKSKLRPDCUSLW-RVDCMVBVSA-N. The full InChI is InChI=1S/C31H31Cl3N4O3S2/c1-15(30(40)41)6-21-22(33)9-19(10-23(21)34)28(39)36-31-35-27(26-11-20(32)14-42-26)29(43-31)37-12-18-4-5-38(25(18)13-37)24-8-16-2-3-17(24)7-16/h6,9-11,14,16-18,24-25H,2-5,7-8,12-13H2,1H3,(H,40,41)(H,35,36,39)/b15-6+/t16-,17?,18?,24?,25?/m0/s1.
What are the key properties of (E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 678.11 g/mol, XLogP of 8.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-[1-[(4S)-2-bicyclo[2.2.1]heptanyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 163527965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).