N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide

C29H33N3O4S — CID 21132699

IUPACN'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N1CC[C@H](Oc3ccc(/N=C(\N)c4cccs4)cc3)C1)O2
InChIInChI=1S/C29H33N3O4S/c1-17-18(2)26-23(19(3)25(17)33)11-13-29(4,36-26)28(34)32-14-12-22(16-32)35-21-9-7-20(8-10-21)31-27(30)24-6-5-15-37-24/h5-10,15,22,33H,11-14,16H2,1-4H3,(H2,30,31)/t22-,29?/m0/s1
InChIKeyNEIXYDPWRTZKAM-RBQQCVMASA-N
MW519.67 g/mol
LogP5.18
Rot. Bonds5

About N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide

N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide (PubChem CID 21132699) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide
PubChem CID21132699
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC NameN'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N1CC[C@H](Oc3ccc(/N=C(\N)c4cccs4)cc3)C1)O2
InChIInChI=1S/C29H33N3O4S/c1-17-18(2)26-23(19(3)25(17)33)11-13-29(4,36-26)28(34)32-14-12-22(16-32)35-21-9-7-20(8-10-21)31-27(30)24-6-5-15-37-24/h5-10,15,22,33H,11-14,16H2,1-4H3,(H2,30,31)/t22-,29?/m0/s1
InChIKeyNEIXYDPWRTZKAM-RBQQCVMASA-N
XLogP5.18
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 18765768
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide
CID 139922652
[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone;hydrochloride
CID 139906536
N'-[4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenoxy]phenyl]thiophene-2-carboximidamide
CID 11200925
N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425
[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 97202719
N'-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-indol-5-yl]thiophene-2-carboximidamide
CID 15951336
[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-thiophen-2-ylcyclopentyl)methanone
CID 90638767
(3-pyridazin-3-yloxypyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 91627208
2-[1-(thiophene-2-carbonyl)pyrrolidin-3-yl]oxypyridine-3-carboxamide
CID 91904278
(2R)-6-hydroxy-N',N',2,5,7,8-hexamethyl-3,4-dihydrochromene-2-carbohydrazide
CID 11779110
2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride
CID 67818092

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide (CID 21132699) is N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N1CC[C@H](Oc3ccc(/N=C(\N)c4cccs4)cc3)C1)O2.
What is the InChIKey of N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide?
The InChIKey is NEIXYDPWRTZKAM-RBQQCVMASA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-17-18(2)26-23(19(3)25(17)33)11-13-29(4,36-26)28(34)32-14-12-22(16-32)35-21-9-7-20(8-10-21)31-27(30)24-6-5-15-37-24/h5-10,15,22,33H,11-14,16H2,1-4H3,(H2,30,31)/t22-,29?/m0/s1.
What are the key properties of N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide?
N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide has a molecular weight of 519.67 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3S)-1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 21132699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).